1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide

C23H27ClN4O — CID 35591804

IUPAC1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H27ClN4O/c1-16-22(17(2)28(25-16)15-19-8-6-7-9-21(19)24)23(29)27(5)14-18-10-12-20(13-11-18)26(3)4/h6-13H,14-15H2,1-5H3
InChIKeyNSLMLTRJUMIBFE-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.54
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 35591804) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide
PubChem CID35591804
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H27ClN4O/c1-16-22(17(2)28(25-16)15-19-8-6-7-9-21(19)24)23(29)27(5)14-18-10-12-20(13-11-18)26(3)4/h6-13H,14-15H2,1-5H3
InChIKeyNSLMLTRJUMIBFE-UHFFFAOYSA-N
XLogP4.54
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2548210
N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798376
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-benzyl-N-[(4-methoxyphenyl)methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 29219521
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
N-(2-amino-2-oxoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 112794077
5-chloro-1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 31645229
1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 39858414
1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3,5-dimethylpyrazole-4-carboxamide
CID 112792809
1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 112764521
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide (CID 35591804) is 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(C)Cc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is NSLMLTRJUMIBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-16-22(17(2)28(25-16)15-19-8-6-7-9-21(19)24)23(29)27(5)14-18-10-12-20(13-11-18)26(3)4/h6-13H,14-15H2,1-5H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 410.95 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 35591804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).