1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine

C95H126N16O20 — CID 162024543

IUPAC1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine
SMILESC/C=C(\C(C)=O)C(=O)c1ccccc1[N+](=O)[O-].CC.CC.CC.CC.CC.CC.CC(=O)CC(=O)c1ccccc1[N+](=O)[O-].CC(=O)Cn1ncc(C)c1-c1ccccc1[N+](=O)[O-].CC(=O)Cn1ncc2c(=O)[nH]c3ccccc3c21.CC(=O)Cn1ncc2c(=O)n(C)c3ccccc3c21.CCCN.COC(OC)N(C)C.Cn1c(=O)c2cnn(CC(=O)O)c2c2ccccc21
InChIInChI=1S/C14H13N3O2.C13H11N3O3.C13H13N3O3.C13H11N3O2.C12H11NO4.C10H9NO4.C5H13NO2.C3H9N.6C2H6/c1-9(18)8-17-13-10-5-3-4-6-12(10)16(2)14(19)11(13)7-15-17;1-15-10-5-3-2-4-8(10)12-9(13(15)19)6-14-16(12)7-11(17)18;1-9-7-14-15(8-10(2)17)13(9)11-5-3-4-6-12(11)16(18)19;1-8(17)7-16-12-9-4-2-3-5-11(9)15-13(18)10(12)6-14-16;1-3-9(8(2)14)12(15)10-6-4-5-7-11(10)13(16)17;1-7(12)6-10(13)8-4-2-3-5-9(8)11(14)15;1-6(2)5(7-3)8-4;1-2-3-4;6*1-2/h3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,17,18);3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,15,18);3-7H,1-2H3;2-5H,6H2,1H3;5H,1-4H3;2-4H2,1H3;6*1-2H3/b;;;;9-3+;;;;;;;;;
InChIKeyYVERERIRMBJMOD-PVTFKJPCSA-N
MW1812.14 g/mol
LogP16.98
Rot. Bonds22

About 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine

1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine (PubChem CID 162024543) has the molecular formula C95H126N16O20 and a molecular weight of 1812.14 g/mol. Its IUPAC name is 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine.

Molecular Properties

Compound Name1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine
PubChem CID162024543
Molecular FormulaC95H126N16O20
Molecular Weight1812.14 g/mol
Exact Mass1810.93
IUPAC Name1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine
SMILESC/C=C(\C(C)=O)C(=O)c1ccccc1[N+](=O)[O-].CC.CC.CC.CC.CC.CC.CC(=O)CC(=O)c1ccccc1[N+](=O)[O-].CC(=O)Cn1ncc(C)c1-c1ccccc1[N+](=O)[O-].CC(=O)Cn1ncc2c(=O)[nH]c3ccccc3c21.CC(=O)Cn1ncc2c(=O)n(C)c3ccccc3c21.CCCN.COC(OC)N(C)C.Cn1c(=O)c2cnn(CC(=O)O)c2c2ccccc21
InChIInChI=1S/C14H13N3O2.C13H11N3O3.C13H13N3O3.C13H11N3O2.C12H11NO4.C10H9NO4.C5H13NO2.C3H9N.6C2H6/c1-9(18)8-17-13-10-5-3-4-6-12(10)16(2)14(19)11(13)7-15-17;1-15-10-5-3-2-4-8(10)12-9(13(15)19)6-14-16(12)7-11(17)18;1-9-7-14-15(8-10(2)17)13(9)11-5-3-4-6-12(11)16(18)19;1-8(17)7-16-12-9-4-2-3-5-11(9)15-13(18)10(12)6-14-16;1-3-9(8(2)14)12(15)10-6-4-5-7-11(10)13(16)17;1-7(12)6-10(13)8-4-2-3-5-9(8)11(14)15;1-6(2)5(7-3)8-4;1-2-3-4;6*1-2/h3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,17,18);3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,15,18);3-7H,1-2H3;2-5H,6H2,1H3;5H,1-4H3;2-4H2,1H3;6*1-2H3/b;;;;9-3+;;;;;;;;;
InChIKeyYVERERIRMBJMOD-PVTFKJPCSA-N
XLogP16.98
TPSA482.07 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001812.14
LogP ≤ 516.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine with MolForge

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Related Compounds

1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;bis(5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one);1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine
CID 160406446
2,4-difluoro-3,5-diiodoaniline;2,4-difluoro-1,3-diiodo-5-nitrobenzene;5-[4-(2,4-difluoro-3,5-diiodophenyl)-3-oxobutyl]-7-fluoro-8-iodo-1-methylpyrazolo[4,5-c]quinolin-4-one;2,4-difluoro-1-nitrobenzene;3-(7-fluoro-8-iodo-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7-fluoro-8-iodo-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one
CID 163552762
Bis(5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one);7-fluoro-5-[4-(2-fluoro-4-tributylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid
CID 163675786
1-benzyl-5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoropyrazolo[4,5-c]quinolin-4-one;1-benzyl-5-(4-fluoro-2-nitrophenyl)pyrazole;3-(1-benzyl-7-fluoro-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;1-benzyl-7-fluoro-5H-pyrazolo[4,5-c]quinolin-4-one;2-(2-benzylpyrazol-3-yl)-5-fluoroaniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1H-pyrazolo[4,5-c]quinolin-4-one;(E)-3-(dimethylamino)-1-(4-fluoro-2-nitrophenyl)prop-2-en-1-one
CID 164014944

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine?
The IUPAC name of 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine (CID 162024543) is 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine.
What is the SMILES notation for 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine?
The canonical SMILES for 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine is C/C=C(\C(C)=O)C(=O)c1ccccc1[N+](=O)[O-].CC.CC.CC.CC.CC.CC.CC(=O)CC(=O)c1ccccc1[N+](=O)[O-].CC(=O)Cn1ncc(C)c1-c1ccccc1[N+](=O)[O-].CC(=O)Cn1ncc2c(=O)[nH]c3ccccc3c21.CC(=O)Cn1ncc2c(=O)n(C)c3ccccc3c21.CCCN.COC(OC)N(C)C.Cn1c(=O)c2cnn(CC(=O)O)c2c2ccccc21.
What is the InChIKey of 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine?
The InChIKey is YVERERIRMBJMOD-PVTFKJPCSA-N. The full InChI is InChI=1S/C14H13N3O2.C13H11N3O3.C13H13N3O3.C13H11N3O2.C12H11NO4.C10H9NO4.C5H13NO2.C3H9N.6C2H6/c1-9(18)8-17-13-10-5-3-4-6-12(10)16(2)14(19)11(13)7-15-17;1-15-10-5-3-2-4-8(10)12-9(13(15)19)6-14-16(12)7-11(17)18;1-9-7-14-15(8-10(2)17)13(9)11-5-3-4-6-12(11)16(18)19;1-8(17)7-16-12-9-4-2-3-5-11(9)15-13(18)10(12)6-14-16;1-3-9(8(2)14)12(15)10-6-4-5-7-11(10)13(16)17;1-7(12)6-10(13)8-4-2-3-5-9(8)11(14)15;1-6(2)5(7-3)8-4;1-2-3-4;6*1-2/h3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,17,18);3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,15,18);3-7H,1-2H3;2-5H,6H2,1H3;5H,1-4H3;2-4H2,1H3;6*1-2H3/b;;;;9-3+;;;;;;;;;.
What are the key properties of 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine?
1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine has a molecular weight of 1812.14 g/mol, XLogP of 16.98, 22 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-N,N-dimethylmethanamine;ethane;(2E)-2-ethylidene-1-(2-nitrophenyl)butane-1,3-dione;1-[4-methyl-5-(2-nitrophenyl)pyrazol-1-yl]propan-2-one;5-methyl-1-(2-oxopropyl)pyrazolo[4,5-c]quinolin-4-one;2-(5-methyl-4-oxopyrazolo[4,5-c]quinolin-1-yl)acetic acid;1-(2-nitrophenyl)butane-1,3-dione;1-(2-oxopropyl)-5H-pyrazolo[4,5-c]quinolin-4-one;propan-1-amine is sourced from PubChem (CID 162024543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).