1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide

C25H27ClN8O3 — CID 123773818

IUPAC1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide
SMILESCNN/C(=N/N)C(C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C25H27ClN8O3/c1-14(24(31-27)32-28-2)30-25(35)18-13-20(23-21(36-3)6-5-7-22(23)37-4)34(33-18)19-10-11-29-17-12-15(26)8-9-16(17)19/h5-14,28H,27H2,1-4H3,(H,30,35)(H,31,32)
InChIKeyXUZHQPDBSTXLGE-UHFFFAOYSA-N
MW523.00 g/mol
LogP2.87
Rot. Bonds8

About 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide

1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide (PubChem CID 123773818) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide
PubChem CID123773818
Molecular FormulaC25H27ClN8O3
Molecular Weight523.00 g/mol
Exact Mass522.19
IUPAC Name1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide
SMILESCNN/C(=N/N)C(C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C25H27ClN8O3/c1-14(24(31-27)32-28-2)30-25(35)18-13-20(23-21(36-3)6-5-7-22(23)37-4)34(33-18)19-10-11-29-17-12-15(26)8-9-16(17)19/h5-14,28H,27H2,1-4H3,(H,30,35)(H,31,32)
InChIKeyXUZHQPDBSTXLGE-UHFFFAOYSA-N
XLogP2.87
TPSA140.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
CID 66781547
methyl 1-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]cycloheptane-1-carboxylate
CID 118395854
1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrazole-3-carboxamide
CID 54755426
1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carboxamide
CID 118395954
tert-butyl (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-4-ethylpyrazole-3-carbonyl]amino]-2-cyclohexylacetate
CID 140791984
5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 118395913
methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 118568645
methyl (4R)-4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-oxopentanoate
CID 139393478
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 139796066
(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568789
1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
CID 23364597
5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide
CID 118568485

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide (CID 123773818) is 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide is CNN/C(=N/N)C(C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide?
The InChIKey is XUZHQPDBSTXLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c1-14(24(31-27)32-28-2)30-25(35)18-13-20(23-21(36-3)6-5-7-22(23)37-4)34(33-18)19-10-11-29-17-12-15(26)8-9-16(17)19/h5-14,28H,27H2,1-4H3,(H,30,35)(H,31,32).
What are the key properties of 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide?
1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide has a molecular weight of 523.00 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-N-[(1E)-1-hydrazinylidene-1-(2-methylhydrazinyl)propan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 123773818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).