(3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate

C16H15ClN3O5- — CID 131745302

IUPAC(3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)[O-])Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O5/c1-20-8-12(18-11(7-13(21)22)16(24)25-2)14(19-20)15(23)9-3-5-10(17)6-4-9/h3-6,8,11,18H,7H2,1-2H3,(H,21,22)/p-1/t11-/m0/s1
InChIKeyWDEXQKDJWGEBFI-NSHDSACASA-M
MW364.77 g/mol
LogP0.40
Rot. Bonds7

About (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate

(3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate (PubChem CID 131745302) has the molecular formula C16H15ClN3O5- and a molecular weight of 364.77 g/mol. Its IUPAC name is (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate
PubChem CID131745302
Molecular FormulaC16H15ClN3O5-
Molecular Weight364.77 g/mol
Exact Mass364.07
IUPAC Name(3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)[O-])Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O5/c1-20-8-12(18-11(7-13(21)22)16(24)25-2)14(19-20)15(23)9-3-5-10(17)6-4-9/h3-6,8,11,18H,7H2,1-2H3,(H,21,22)/p-1/t11-/m0/s1
InChIKeyWDEXQKDJWGEBFI-NSHDSACASA-M
XLogP0.40
TPSA113.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate with MolForge

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Related Compounds

dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate
CID 118644791
(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoic acid
CID 118599554
(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone
CID 22574539
(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 118599497
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
4-amino-N-(5-chloro-2-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 65355117
(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone
CID 143373797
4-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410621
3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide
CID 167072965
(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate
CID 7049041
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
methyl 2-(4-chlorobenzoyl)-4-oxohexanoate
CID 11219801

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate?
The IUPAC name of (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate (CID 131745302) is (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate.
What is the SMILES notation for (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate?
The canonical SMILES for (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate is COC(=O)[C@H](CC(=O)[O-])Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate?
The InChIKey is WDEXQKDJWGEBFI-NSHDSACASA-M. The full InChI is InChI=1S/C16H16ClN3O5/c1-20-8-12(18-11(7-13(21)22)16(24)25-2)14(19-20)15(23)9-3-5-10(17)6-4-9/h3-6,8,11,18H,7H2,1-2H3,(H,21,22)/p-1/t11-/m0/s1.
What are the key properties of (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate?
(3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate has a molecular weight of 364.77 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]-4-methoxy-4-oxobutanoate is sourced from PubChem (CID 131745302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).