1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

C22H17Cl3N4O — CID 44526923

IUPAC1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccnc3cc(Cl)ccc23)c(C)c1C(=O)NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H17Cl3N4O/c1-12-21(22(30)27-11-14-7-16(24)9-17(25)8-14)13(2)29(28-12)20-5-6-26-19-10-15(23)3-4-18(19)20/h3-10H,11H2,1-2H3,(H,27,30)
InChIKeyDRUVOOQPFPECHH-UHFFFAOYSA-N
MW459.76 g/mol
LogP5.93
Rot. Bonds4

About 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 44526923) has the molecular formula C22H17Cl3N4O and a molecular weight of 459.76 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID44526923
Molecular FormulaC22H17Cl3N4O
Molecular Weight459.76 g/mol
Exact Mass458.05
IUPAC Name1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccnc3cc(Cl)ccc23)c(C)c1C(=O)NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H17Cl3N4O/c1-12-21(22(30)27-11-14-7-16(24)9-17(25)8-14)13(2)29(28-12)20-5-6-26-19-10-15(23)3-4-18(19)20/h3-10H,11H2,1-2H3,(H,27,30)
InChIKeyDRUVOOQPFPECHH-UHFFFAOYSA-N
XLogP5.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide with MolForge

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Related Compounds

(4-(7-chloroquinolin-4-yl)piperazino)(1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methanone
CID 2823699
N-{7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl}-1-methyl-1H-indole-3-carboxamide
CID 11168014
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1,3-dimethylpyrazole-4-carboxamide
CID 164624443
2-(benzylamino)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-fluorobenzamide
CID 44544140
2,5-diamino-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide
CID 44544142
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide
CID 44544143
5-Amino-1-tert-butyl-3-(7-chloroquinolin-3-yl)pyrazole-4-carboxamide
CID 86342109
6-(3-Chlorophenyl)-2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-one
CID 168293747
3-(4-chlorophenyl)-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 2316520
3,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide
CID 4216641
4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide
CID 9517705
(E)-N-[4-[(7-chloro-4-quinolyl)amino]butyl]-3-phenyl-prop-2-enamide
CID 42743608

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (CID 44526923) is 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccnc3cc(Cl)ccc23)c(C)c1C(=O)NCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is DRUVOOQPFPECHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O/c1-12-21(22(30)27-11-14-7-16(24)9-17(25)8-14)13(2)29(28-12)20-5-6-26-19-10-15(23)3-4-18(19)20/h3-10H,11H2,1-2H3,(H,27,30).
What are the key properties of 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 459.76 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-N-[(3,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 44526923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).