7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine

C77H93Cl4N18O10P — CID 165007110

IUPAC7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine
SMILESC.CC(C)c1cn[nH]c1N.CCO.CCOC(=O)CC(C)=O.Cc1cc(=O)n2[nH]cc(C(C)C)c2n1.Cc1cc(Cl)n2ncc(C(C)C)c2n1.Cc1cc(NCc2ccccc2-c2nccc3cc([N+](=O)[O-])ccc23)n2ncc(C(C)C)c2n1.NCc1ccccc1-c1nccc2cc([N+](=O)[O-])ccc12.O=P(Cl)(Cl)Cl
InChIInChI=1S/C26H24N6O2.C16H13N3O2.C10H12ClN3.C10H13N3O.C6H11N3.C6H10O3.C2H6O.CH4.Cl3OP/c1-16(2)23-15-29-31-24(12-17(3)30-26(23)31)28-14-19-6-4-5-7-21(19)25-22-9-8-20(32(33)34)13-18(22)10-11-27-25;17-10-12-3-1-2-4-14(12)16-15-6-5-13(19(20)21)9-11(15)7-8-18-16;1-6(2)8-5-12-14-9(11)4-7(3)13-10(8)14;1-6(2)8-5-11-13-9(14)4-7(3)12-10(8)13;1-4(2)5-3-8-9-6(5)7;1-3-9-6(8)4-5(2)7;1-2-3;;1-5(2,3)4/h4-13,15-16,28H,14H2,1-3H3;1-9H,10,17H2;4-6H,1-3H3;4-6,11H,1-3H3;3-4H,1-2H3,(H3,7,8,9);3-4H2,1-2H3;3H,2H2,1H3;1H4;
InChIKeyQPYYLSSFHNNAII-UHFFFAOYSA-N
MW1603.49 g/mol
LogP18.52
Rot. Bonds15

About 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine

7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine (PubChem CID 165007110) has the molecular formula C77H93Cl4N18O10P and a molecular weight of 1603.49 g/mol. Its IUPAC name is 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine.

Molecular Properties

Compound Name7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine
PubChem CID165007110
Molecular FormulaC77H93Cl4N18O10P
Molecular Weight1603.49 g/mol
Exact Mass1600.58
IUPAC Name7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine
SMILESC.CC(C)c1cn[nH]c1N.CCO.CCOC(=O)CC(C)=O.Cc1cc(=O)n2[nH]cc(C(C)C)c2n1.Cc1cc(Cl)n2ncc(C(C)C)c2n1.Cc1cc(NCc2ccccc2-c2nccc3cc([N+](=O)[O-])ccc23)n2ncc(C(C)C)c2n1.NCc1ccccc1-c1nccc2cc([N+](=O)[O-])ccc12.O=P(Cl)(Cl)Cl
InChIInChI=1S/C26H24N6O2.C16H13N3O2.C10H12ClN3.C10H13N3O.C6H11N3.C6H10O3.C2H6O.CH4.Cl3OP/c1-16(2)23-15-29-31-24(12-17(3)30-26(23)31)28-14-19-6-4-5-7-21(19)25-22-9-8-20(32(33)34)13-18(22)10-11-27-25;17-10-12-3-1-2-4-14(12)16-15-6-5-13(19(20)21)9-11(15)7-8-18-16;1-6(2)8-5-12-14-9(11)4-7(3)13-10(8)14;1-6(2)8-5-11-13-9(14)4-7(3)12-10(8)13;1-4(2)5-3-8-9-6(5)7;1-3-9-6(8)4-5(2)7;1-2-3;;1-5(2,3)4/h4-13,15-16,28H,14H2,1-3H3;1-9H,10,17H2;4-6H,1-3H3;4-6,11H,1-3H3;3-4H,1-2H3,(H3,7,8,9);3-4H2,1-2H3;3H,2H2,1H3;1H4;
InChIKeyQPYYLSSFHNNAII-UHFFFAOYSA-N
XLogP18.52
TPSA396.02 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001603.49
LogP ≤ 518.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine?
The IUPAC name of 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine (CID 165007110) is 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine.
What is the SMILES notation for 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine?
The canonical SMILES for 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine is C.CC(C)c1cn[nH]c1N.CCO.CCOC(=O)CC(C)=O.Cc1cc(=O)n2[nH]cc(C(C)C)c2n1.Cc1cc(Cl)n2ncc(C(C)C)c2n1.Cc1cc(NCc2ccccc2-c2nccc3cc([N+](=O)[O-])ccc23)n2ncc(C(C)C)c2n1.NCc1ccccc1-c1nccc2cc([N+](=O)[O-])ccc12.O=P(Cl)(Cl)Cl.
What is the InChIKey of 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine?
The InChIKey is QPYYLSSFHNNAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2.C16H13N3O2.C10H12ClN3.C10H13N3O.C6H11N3.C6H10O3.C2H6O.CH4.Cl3OP/c1-16(2)23-15-29-31-24(12-17(3)30-26(23)31)28-14-19-6-4-5-7-21(19)25-22-9-8-20(32(33)34)13-18(22)10-11-27-25;17-10-12-3-1-2-4-14(12)16-15-6-5-13(19(20)21)9-11(15)7-8-18-16;1-6(2)8-5-12-14-9(11)4-7(3)13-10(8)14;1-6(2)8-5-11-13-9(14)4-7(3)12-10(8)13;1-4(2)5-3-8-9-6(5)7;1-3-9-6(8)4-5(2)7;1-2-3;;1-5(2,3)4/h4-13,15-16,28H,14H2,1-3H3;1-9H,10,17H2;4-6H,1-3H3;4-6,11H,1-3H3;3-4H,1-2H3,(H3,7,8,9);3-4H2,1-2H3;3H,2H2,1H3;1H4;.
What are the key properties of 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine?
7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine has a molecular weight of 1603.49 g/mol, XLogP of 18.52, 15 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine is sourced from PubChem (CID 165007110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).