1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide

C21H20Cl2N4O2 — CID 29097720

IUPAC1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn([C@@H](C)C(=O)Nc3ccc(C)c(Cl)c3)n2)cc1Cl
InChIInChI=1S/C21H20Cl2N4O2/c1-12-4-6-15(10-17(12)22)24-20(28)14(3)27-9-8-19(26-27)21(29)25-16-7-5-13(2)18(23)11-16/h4-11,14H,1-3H3,(H,24,28)(H,25,29)/t14-/m0/s1
InChIKeyVBELTYNGNYERDA-AWEZNQCLSA-N
MW431.32 g/mol
LogP5.26
Rot. Bonds5

About 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide

1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 29097720) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide
PubChem CID29097720
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn([C@@H](C)C(=O)Nc3ccc(C)c(Cl)c3)n2)cc1Cl
InChIInChI=1S/C21H20Cl2N4O2/c1-12-4-6-15(10-17(12)22)24-20(28)14(3)27-9-8-19(26-27)21(29)25-16-7-5-13(2)18(23)11-16/h4-11,14H,1-3H3,(H,24,28)(H,25,29)/t14-/m0/s1
InChIKeyVBELTYNGNYERDA-AWEZNQCLSA-N
XLogP5.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504057
1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504430
2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500163
N-(3-chloro-4-methylphenyl)-1-propylpyrazole-3-carboxamide
CID 35534416
N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide
CID 82202046
1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide
CID 29097915
2-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504039
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504555
5-chloro-N-(3-chloro-4-methylphenyl)-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 26087171
N-(3-chloro-4-methylphenyl)-2-(2-hydroxyethylamino)propanamide
CID 82358486
N-(3-chloro-4-methylphenyl)-3-(2-methylpropanoylamino)benzamide
CID 2937599

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide (CID 29097720) is 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccn([C@@H](C)C(=O)Nc3ccc(C)c(Cl)c3)n2)cc1Cl.
What is the InChIKey of 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is VBELTYNGNYERDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-12-4-6-15(10-17(12)22)24-20(28)14(3)27-9-8-19(26-27)21(29)25-16-7-5-13(2)18(23)11-16/h4-11,14H,1-3H3,(H,24,28)(H,25,29)/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide?
1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 431.32 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 29097720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).