1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide

C22H23ClN4O2 — CID 33203749

IUPAC1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1
InChIInChI=1S/C22H23ClN4O2/c1-14-20(15(2)27(26-14)13-18-8-4-5-10-19(18)23)22(29)25-12-16-7-6-9-17(11-16)21(28)24-3/h4-11H,12-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyAWXKJUFSJIHDHG-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.49
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 33203749) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID33203749
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1
InChIInChI=1S/C22H23ClN4O2/c1-14-20(15(2)27(26-14)13-18-8-4-5-10-19(18)23)22(29)25-12-16-7-6-9-17(11-16)21(28)24-3/h4-11H,12-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyAWXKJUFSJIHDHG-UHFFFAOYSA-N
XLogP3.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
1-[(2-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55595610
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3,5-dimethylpyrazole-4-carboxamide
CID 112792809
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 34450856

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide (CID 33203749) is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide is CNC(=O)c1cccc(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is AWXKJUFSJIHDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-14-20(15(2)27(26-14)13-18-8-4-5-10-19(18)23)22(29)25-12-16-7-6-9-17(11-16)21(28)24-3/h4-11H,12-13H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 33203749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).