(3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane

C42H72N8O4 — CID 143279305

IUPAC(3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane
SMILESC=C/C(=C(\C=C/C(C)[N+](=O)[O-])NC)c1nn(C)cc1C#CC(C)(C)C.CC.CC.CC.CC.CC(C)C.CNc1ccc([N+](=O)[O-])cc1-c1ccn(C)n1
InChIInChI=1S/C19H26N4O2.C11H12N4O2.C4H10.4C2H6/c1-8-16(17(20-6)10-9-14(2)23(24)25)18-15(13-22(7)21-18)11-12-19(3,4)5;1-12-10-4-3-8(15(16)17)7-9(10)11-5-6-14(2)13-11;1-4(2)3;4*1-2/h8-10,13-14,20H,1H2,2-7H3;3-7,12H,1-2H3;4H,1-3H3;4*1-2H3/b10-9-,17-16-;;;;;;
InChIKeyYKIHENOTPJGQGG-QYBJFFJMSA-N
MW753.09 g/mol
LogP10.96
Rot. Bonds9

About (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane

(3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane (PubChem CID 143279305) has the molecular formula C42H72N8O4 and a molecular weight of 753.09 g/mol. Its IUPAC name is (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane.

Molecular Properties

Compound Name(3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane
PubChem CID143279305
Molecular FormulaC42H72N8O4
Molecular Weight753.09 g/mol
Exact Mass752.57
IUPAC Name(3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane
SMILESC=C/C(=C(\C=C/C(C)[N+](=O)[O-])NC)c1nn(C)cc1C#CC(C)(C)C.CC.CC.CC.CC.CC(C)C.CNc1ccc([N+](=O)[O-])cc1-c1ccn(C)n1
InChIInChI=1S/C19H26N4O2.C11H12N4O2.C4H10.4C2H6/c1-8-16(17(20-6)10-9-14(2)23(24)25)18-15(13-22(7)21-18)11-12-19(3,4)5;1-12-10-4-3-8(15(16)17)7-9(10)11-5-6-14(2)13-11;1-4(2)3;4*1-2/h8-10,13-14,20H,1H2,2-7H3;3-7,12H,1-2H3;4H,1-3H3;4*1-2H3/b10-9-,17-16-;;;;;;
InChIKeyYKIHENOTPJGQGG-QYBJFFJMSA-N
XLogP10.96
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.09
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
CID 11718784
N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
CID 89283886
N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide
CID 163946657
3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
CID 158232083
2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone
CID 157103615
2-(methylamino)-N-(1-methylpyrazol-3-yl)-5-nitrobenzamide
CID 16962880
2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
CID 79481333
2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
CID 43781643
N-methyl-4-nitro-2-pyridin-2-ylaniline
CID 58174468
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541942
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 115990549

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane?
The IUPAC name of (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane (CID 143279305) is (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane.
What is the SMILES notation for (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane?
The canonical SMILES for (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane is C=C/C(=C(\C=C/C(C)[N+](=O)[O-])NC)c1nn(C)cc1C#CC(C)(C)C.CC.CC.CC.CC.CC(C)C.CNc1ccc([N+](=O)[O-])cc1-c1ccn(C)n1.
What is the InChIKey of (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane?
The InChIKey is YKIHENOTPJGQGG-QYBJFFJMSA-N. The full InChI is InChI=1S/C19H26N4O2.C11H12N4O2.C4H10.4C2H6/c1-8-16(17(20-6)10-9-14(2)23(24)25)18-15(13-22(7)21-18)11-12-19(3,4)5;1-12-10-4-3-8(15(16)17)7-9(10)11-5-6-14(2)13-11;1-4(2)3;4*1-2/h8-10,13-14,20H,1H2,2-7H3;3-7,12H,1-2H3;4H,1-3H3;4*1-2H3/b10-9-,17-16-;;;;;;.
What are the key properties of (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane?
(3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane has a molecular weight of 753.09 g/mol, XLogP of 10.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-methyl-7-nitroocta-1,3,5-trien-4-amine;ethane;N-methyl-2-(1-methylpyrazol-3-yl)-4-nitroaniline;2-methylpropane is sourced from PubChem (CID 143279305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).