N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C25H26ClN5O — CID 31798730

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c2Cl)cc1
InChIInChI=1S/C25H26ClN5O/c1-18-9-11-21(12-10-18)17-31-24(26)23(19(2)28-31)25(32)29(3)14-22-13-27-30(16-22)15-20-7-5-4-6-8-20/h4-13,16H,14-15,17H2,1-3H3
InChIKeyXJWGTBYJEYOOLK-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.72
Rot. Bonds7

About N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 31798730) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID31798730
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c2Cl)cc1
InChIInChI=1S/C25H26ClN5O/c1-18-9-11-21(12-10-18)17-31-24(26)23(19(2)28-31)25(32)29(3)14-22-13-27-30(16-22)15-20-7-5-4-6-8-20/h4-13,16H,14-15,17H2,1-3H3
InChIKeyXJWGTBYJEYOOLK-UHFFFAOYSA-N
XLogP4.72
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 31798730) is N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c2Cl)cc1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is XJWGTBYJEYOOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-18-9-11-21(12-10-18)17-31-24(26)23(19(2)28-31)25(32)29(3)14-22-13-27-30(16-22)15-20-7-5-4-6-8-20/h4-13,16H,14-15,17H2,1-3H3.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 31798730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).