(3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

C17H22N4OS — CID 124617751

IUPAC(3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCSc1cccc(C)c1NC(=O)N1CC[C@@H](c2cnn(C)c2)C1
InChIInChI=1S/C17H22N4OS/c1-12-5-4-6-15(23-3)16(12)19-17(22)21-8-7-13(11-21)14-9-18-20(2)10-14/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyBWTPRAKIZGBBTO-CYBMUJFWSA-N
MW330.46 g/mol
LogP3.47
Rot. Bonds3

About (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

(3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 124617751) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID124617751
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCSc1cccc(C)c1NC(=O)N1CC[C@@H](c2cnn(C)c2)C1
InChIInChI=1S/C17H22N4OS/c1-12-5-4-6-15(23-3)16(12)19-17(22)21-8-7-13(11-21)14-9-18-20(2)10-14/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyBWTPRAKIZGBBTO-CYBMUJFWSA-N
XLogP3.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124568170
(3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124606829
(3R)-N-(5-fluoro-4-methoxy-2-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124618863
N-(4-fluoro-2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 136526239
5-[[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]pyridine-2-carboxamide
CID 124600978
3-(1-methylpyrazol-4-yl)-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]pyrrolidine-1-carboxamide
CID 136529661
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124606796
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111743040
methyl 5-[[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]pyridine-3-carboxylate
CID 124615102
(3R)-N-(2,6-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111431144
N-[cyclobutyl(cyclopropyl)methyl]-4-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 128635077
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide
CID 119143792

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (CID 124617751) is (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is CSc1cccc(C)c1NC(=O)N1CC[C@@H](c2cnn(C)c2)C1.
What is the InChIKey of (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is BWTPRAKIZGBBTO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-5-4-6-15(23-3)16(12)19-17(22)21-8-7-13(11-21)14-9-18-20(2)10-14/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
(3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methyl-6-methylsulfanylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124617751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).