(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide

C14H17ClN4OS — CID 61179964

IUPAC(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C14H17ClN4OS/c1-21-9-6-11(16)14(20)18-12-5-2-4-10(15)13(12)19-8-3-7-17-19/h2-5,7-8,11H,6,9,16H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyIOGQRDHUPQAQCF-NSHDSACASA-N
MW324.84 g/mol
LogP2.54
Rot. Bonds6

About (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide (PubChem CID 61179964) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide
PubChem CID61179964
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C14H17ClN4OS/c1-21-9-6-11(16)14(20)18-12-5-2-4-10(15)13(12)19-8-3-7-17-19/h2-5,7-8,11H,6,9,16H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyIOGQRDHUPQAQCF-NSHDSACASA-N
XLogP2.54
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)hexanamide
CID 107144309
(2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 61178604
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2R)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 103929017
5-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-2-methylpentanamide
CID 104684217
3-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)butanamide
CID 54862473
3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline
CID 54863760
1-(3-chloro-2-pyrazol-1-ylphenyl)-3-(2-hydroxypentyl)urea
CID 111473882
2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569144
(2R)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)pentanamide
CID 107568364
N-(3-chloro-2-pyrazol-1-ylphenyl)-6-methylpyridine-2-carboxamide
CID 87007071
(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide
CID 61179305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide (CID 61179964) is (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is IOGQRDHUPQAQCF-NSHDSACASA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-21-9-6-11(16)14(20)18-12-5-2-4-10(15)13(12)19-8-3-7-17-19/h2-5,7-8,11H,6,9,16H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 324.84 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61179964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).