[(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate

C16H18ClN3O3 — CID 97252014

IUPAC[(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCC(=O)NC[C@H](C)OC(=O)c1nn(-c2ccccc2Cl)cc1C
InChIInChI=1S/C16H18ClN3O3/c1-10-9-20(14-7-5-4-6-13(14)17)19-15(10)16(22)23-11(2)8-18-12(3)21/h4-7,9,11H,8H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyYWEWSMZFODIXNH-NSHDSACASA-N
MW335.79 g/mol
LogP2.52
Rot. Bonds5

About [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate

[(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate (PubChem CID 97252014) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate
PubChem CID97252014
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name[(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCC(=O)NC[C@H](C)OC(=O)c1nn(-c2ccccc2Cl)cc1C
InChIInChI=1S/C16H18ClN3O3/c1-10-9-20(14-7-5-4-6-13(14)17)19-15(10)16(22)23-11(2)8-18-12(3)21/h4-7,9,11H,8H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyYWEWSMZFODIXNH-NSHDSACASA-N
XLogP2.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-N-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide
CID 97331187
2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]-ethylamino]acetic acid
CID 120519872
2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid
CID 120513335
N-[[1-[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methyl]acetamide
CID 126792461
2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]-cyclopropylamino]acetic acid
CID 120517700
2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-cyclopropylacetic acid
CID 120521274
[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 126767010
1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one
CID 116817835
1-(2-chlorophenyl)-4-methyl-N-(2-oxoazepan-3-yl)pyrazole-3-carboxamide
CID 146124206
1-(2-chlorophenyl)-N-(cyclopropylmethyl)-4-methyl-N-pyridin-3-ylpyrazole-3-carboxamide
CID 99608516
1-(2-chlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82131774
ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate
CID 143045911

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate?
The IUPAC name of [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate (CID 97252014) is [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate?
The canonical SMILES for [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate is CC(=O)NC[C@H](C)OC(=O)c1nn(-c2ccccc2Cl)cc1C.
What is the InChIKey of [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate?
The InChIKey is YWEWSMZFODIXNH-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-10-9-20(14-7-5-4-6-13(14)17)19-15(10)16(22)23-11(2)8-18-12(3)21/h4-7,9,11H,8H2,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate?
[(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetamidopropan-2-yl] 1-(2-chlorophenyl)-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 97252014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).