N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

C24H21Cl3N4O — CID 45482156

IUPACN-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIInChI=1S/C24H21Cl3N4O/c1-14-4-5-15(2)30(14)24-16(3)22(23(32)28-13-17-6-8-18(25)9-7-17)29-31(24)21-11-10-19(26)12-20(21)27/h4-12H,13H2,1-3H3,(H,28,32)
InChIKeySNGZAESGNGFDDB-UHFFFAOYSA-N
MW487.82 g/mol
LogP6.48
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (PubChem CID 45482156) has the molecular formula C24H21Cl3N4O and a molecular weight of 487.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
PubChem CID45482156
Molecular FormulaC24H21Cl3N4O
Molecular Weight487.82 g/mol
Exact Mass486.08
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIInChI=1S/C24H21Cl3N4O/c1-14-4-5-15(2)30(14)24-16(3)22(23(32)28-13-17-6-8-18(25)9-7-17)29-31(24)21-11-10-19(26)12-20(21)27/h4-12H,13H2,1-3H3,(H,28,32)
InChIKeySNGZAESGNGFDDB-UHFFFAOYSA-N
XLogP6.48
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (CID 45482156) is N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The InChIKey is SNGZAESGNGFDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N4O/c1-14-4-5-15(2)30(14)24-16(3)22(23(32)28-13-17-6-8-18(25)9-7-17)29-31(24)21-11-10-19(26)12-20(21)27/h4-12H,13H2,1-3H3,(H,28,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide has a molecular weight of 487.82 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45482156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).