(2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C10H14ClN3O3S — CID 126440936

IUPAC(2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1n[nH]c(C)c1Cl)C(=O)O
InChIInChI=1S/C10H14ClN3O3S/c1-5-7(11)8(14-13-5)9(15)12-6(10(16)17)3-4-18-2/h6H,3-4H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-/m0/s1
InChIKeyRZQGWABVAWWGDP-LURJTMIESA-N
MW291.76 g/mol
LogP1.31
Rot. Bonds6

About (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 126440936) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID126440936
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC Name(2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1n[nH]c(C)c1Cl)C(=O)O
InChIInChI=1S/C10H14ClN3O3S/c1-5-7(11)8(14-13-5)9(15)12-6(10(16)17)3-4-18-2/h6H,3-4H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-/m0/s1
InChIKeyRZQGWABVAWWGDP-LURJTMIESA-N
XLogP1.31
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 103602658
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
2-[(3-chloro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 81323206
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43078991
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2R)-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-4-methylpentanoic acid
CID 110835300
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906391
(2R)-2-[(4-methyl-1,2-oxazole-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906343
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 126440936) is (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1n[nH]c(C)c1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RZQGWABVAWWGDP-LURJTMIESA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-5-7(11)8(14-13-5)9(15)12-6(10(16)17)3-4-18-2/h6H,3-4H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 126440936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).