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

C17H21N5O2 — CID 120917163

IUPAC(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C17H21N5O2/c1-11(23)20-13-4-3-5-14(6-13)21-17(24)16-9-18-8-15(16)12-7-19-22(2)10-12/h3-7,10,15-16,18H,8-9H2,1-2H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1
InChIKeyDYFBNRPYOBUICW-CVEARBPZSA-N
MW327.39 g/mol
LogP1.32
Rot. Bonds4

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

(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120917163) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120917163
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C17H21N5O2/c1-11(23)20-13-4-3-5-14(6-13)21-17(24)16-9-18-8-15(16)12-7-19-22(2)10-12/h3-7,10,15-16,18H,8-9H2,1-2H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1
InChIKeyDYFBNRPYOBUICW-CVEARBPZSA-N
XLogP1.32
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922462
(3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930674
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120931999
(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940680
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 120918921
ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride
CID 120919798
methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931269
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]pyrrolidine-3-carboxamide
CID 120929303
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120922668
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(9H-fluoren-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120918242

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120917163) is (3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CC(=O)Nc1cccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.
What is the InChIKey of (3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is DYFBNRPYOBUICW-CVEARBPZSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11(23)20-13-4-3-5-14(6-13)21-17(24)16-9-18-8-15(16)12-7-19-22(2)10-12/h3-7,10,15-16,18H,8-9H2,1-2H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120917163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).