(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide

C18H22ClN3O3 — CID 7263462

IUPAC(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[C@H](C)n1nc(C)c(C(C)=O)c1C
InChIInChI=1S/C18H22ClN3O3/c1-10(22-12(3)18(13(4)23)11(2)21-22)8-17(24)20-15-9-14(19)6-7-16(15)25-5/h6-7,9-10H,8H2,1-5H3,(H,20,24)/t10-/m0/s1
InChIKeyYCECVZKHPCSEEU-JTQLQIEISA-N
MW363.85 g/mol
LogP3.95
Rot. Bonds6

About (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide

(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide (PubChem CID 7263462) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
PubChem CID7263462
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[C@H](C)n1nc(C)c(C(C)=O)c1C
InChIInChI=1S/C18H22ClN3O3/c1-10(22-12(3)18(13(4)23)11(2)21-22)8-17(24)20-15-9-14(19)6-7-16(15)25-5/h6-7,9-10H,8H2,1-5H3,(H,20,24)/t10-/m0/s1
InChIKeyYCECVZKHPCSEEU-JTQLQIEISA-N
XLogP3.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(5-chloro-2-methoxyphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide
CID 27211359
(3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide
CID 8722030
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
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N-(5-chloro-2-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47412284
2-[acetyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113158224
N-(5-chloro-2-methoxyphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998151
N-(5-chloro-2-methoxyphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705878
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
N-(5-chloro-2-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 78908383
N-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 60842124
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555
N-(5-chloro-2-methoxyphenyl)-2-(4-cyano-5-methyltriazol-1-yl)acetamide
CID 94941884

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide?
The IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide (CID 7263462) is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide.
What is the SMILES notation for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide?
The canonical SMILES for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide is COc1ccc(Cl)cc1NC(=O)C[C@H](C)n1nc(C)c(C(C)=O)c1C.
What is the InChIKey of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide?
The InChIKey is YCECVZKHPCSEEU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-10(22-12(3)18(13(4)23)11(2)21-22)8-17(24)20-15-9-14(19)6-7-16(15)25-5/h6-7,9-10H,8H2,1-5H3,(H,20,24)/t10-/m0/s1.
What are the key properties of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide?
(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide has a molecular weight of 363.85 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide is sourced from PubChem (CID 7263462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).