1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide

C23H25ClN4O — CID 56559070

IUPAC1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCC(C)C2)cc1
InChIInChI=1S/C23H25ClN4O/c1-16-12-13-27(14-16)20-10-8-19(9-11-20)25-23(29)21-17(2)26-28(22(21)24)15-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,25,29)
InChIKeyGOGRDLJEFKKJKE-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.99
Rot. Bonds5

About 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide

1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 56559070) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide
PubChem CID56559070
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCC(C)C2)cc1
InChIInChI=1S/C23H25ClN4O/c1-16-12-13-27(14-16)20-10-8-19(9-11-20)25-23(29)21-17(2)26-28(22(21)24)15-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,25,29)
InChIKeyGOGRDLJEFKKJKE-UHFFFAOYSA-N
XLogP4.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 9279016
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
CID 56559107
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
1-benzyl-5-chloro-3-methyl-N-(4-propylphenyl)pyrazole-4-carboxamide
CID 9225352
1-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrrole-2-carboxamide
CID 56557962
1-benzyl-5-chloro-N-(4-ethoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 2489518
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate
CID 55396902
1-benzyl-5-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-methylpyrazole-4-carboxamide
CID 32942611
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
1-[[3-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 55768096

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide (CID 56559070) is 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCC(C)C2)cc1.
What is the InChIKey of 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide?
The InChIKey is GOGRDLJEFKKJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-16-12-13-27(14-16)20-10-8-19(9-11-20)25-23(29)21-17(2)26-28(22(21)24)15-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,25,29).
What are the key properties of 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide?
1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 408.93 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 56559070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).