(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C17H21N5O2 — CID 120920557

IUPAC(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NC(C(N)=O)c2ccccc2)cn1
InChIInChI=1S/C17H21N5O2/c1-22-10-12(7-20-22)13-8-19-9-14(13)17(24)21-15(16(18)23)11-5-3-2-4-6-11/h2-7,10,13-15,19H,8-9H2,1H3,(H2,18,23)(H,21,24)/t13-,14+,15?/m1/s1
InChIKeyHRCAIKOYRASURL-GNXJLENFSA-N
MW327.39 g/mol
LogP0.07
Rot. Bonds5

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

(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120920557) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120920557
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NC(C(N)=O)c2ccccc2)cn1
InChIInChI=1S/C17H21N5O2/c1-22-10-12(7-20-22)13-8-19-9-14(13)17(24)21-15(16(18)23)11-5-3-2-4-6-11/h2-7,10,13-15,19H,8-9H2,1H3,(H2,18,23)(H,21,24)/t13-,14+,15?/m1/s1
InChIKeyHRCAIKOYRASURL-GNXJLENFSA-N
XLogP0.07
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-N-[cyclopropyl(phenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920520
(3R,4S)-N-[(4-chlorophenyl)-phenylmethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919329
(3R,4S)-N-[2-(dimethylamino)-1-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938260
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937819
(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929914
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937117
(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922462

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120920557) is (3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NC(C(N)=O)c2ccccc2)cn1.
What is the InChIKey of (3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is HRCAIKOYRASURL-GNXJLENFSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-22-10-12(7-20-22)13-8-19-9-14(13)17(24)21-15(16(18)23)11-5-3-2-4-6-11/h2-7,10,13-15,19H,8-9H2,1H3,(H2,18,23)(H,21,24)/t13-,14+,15?/m1/s1.
What are the key properties of (3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120920557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).