(2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide

C18H23N5O2 — CID 56712494

IUPAC(2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cccc(-n2cccn2)c1
InChIInChI=1S/C18H23N5O2/c1-12(2)21-17(24)16-10-14(19)11-22(16)18(25)13-5-3-6-15(9-13)23-8-4-7-20-23/h3-9,12,14,16H,10-11,19H2,1-2H3,(H,21,24)/t14-,16-/m0/s1
InChIKeyMTYLNWFUZAMUJB-HOCLYGCPSA-N
MW341.42 g/mol
LogP0.94
Rot. Bonds4

About (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide

(2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 56712494) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID56712494
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cccc(-n2cccn2)c1
InChIInChI=1S/C18H23N5O2/c1-12(2)21-17(24)16-10-14(19)11-22(16)18(25)13-5-3-6-15(9-13)23-8-4-7-20-23/h3-9,12,14,16H,10-11,19H2,1-2H3,(H,21,24)/t14-,16-/m0/s1
InChIKeyMTYLNWFUZAMUJB-HOCLYGCPSA-N
XLogP0.94
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-amino-1-(3,4-dimethylbenzoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56713460
(2S,4R)-4-amino-1-(6-oxo-1H-pyridine-2-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56704258
(3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160489
N-[(1S,3S)-3-aminocyclopentyl]-3-pyrazol-1-ylbenzamide
CID 133112639
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 124689004
3-amino-N-[1-(3-pyrazol-1-ylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119788707
(2S,4S)-4-amino-1-(5-methyl-2-phenylfuran-3-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56718069
(2S,4S)-4-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56712307
(2S,4S)-4-amino-N-methyl-1-(4-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxamide
CID 56720955
(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 124576728
(4,4-difluoropiperidin-1-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 139027277
1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 126768644

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide (CID 56712494) is (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cccc(-n2cccn2)c1.
What is the InChIKey of (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is MTYLNWFUZAMUJB-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12(2)21-17(24)16-10-14(19)11-22(16)18(25)13-5-3-6-15(9-13)23-8-4-7-20-23/h3-9,12,14,16H,10-11,19H2,1-2H3,(H,21,24)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56712494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).