(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide

C16H20N4OS — CID 120917621

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C16H20N4OS/c1-20-10-11(7-18-20)12-8-17-9-13(12)16(21)19-14-5-3-4-6-15(14)22-2/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyLBUFPXCRSMWWDQ-OLZOCXBDSA-N
MW316.43 g/mol
LogP2.08
Rot. Bonds4

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide (PubChem CID 120917621) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
PubChem CID120917621
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C16H20N4OS/c1-20-10-11(7-18-20)12-8-17-9-13(12)16(21)19-14-5-3-4-6-15(14)22-2/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyLBUFPXCRSMWWDQ-OLZOCXBDSA-N
XLogP2.08
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929059
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921427
(3R,4S)-N-(1H-indazol-7-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921147
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120920283
methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120920427
(3R,4S)-N-(2-cyclopentyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926136
(3R,4S)-N-(2-imidazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120938805
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 120937850
4-methyl-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 63714277
cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95234864
(3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933951

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide (CID 120917621) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide is CSc1ccccc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is LBUFPXCRSMWWDQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-20-10-11(7-18-20)12-8-17-9-13(12)16(21)19-14-5-3-4-6-15(14)22-2/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120917621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).