[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C16H19N5O — CID 72901260

IUPAC[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESN[C@H]1CN(C(=O)c2cccc(-n3cnnc3)c2)C[C@@H]1C1CC1
InChIInChI=1S/C16H19N5O/c17-15-8-20(7-14(15)11-4-5-11)16(22)12-2-1-3-13(6-12)21-9-18-19-10-21/h1-3,6,9-11,14-15H,4-5,7-8,17H2/t14-,15+/m1/s1
InChIKeyKYMUVVSBMDNJPO-CABCVRRESA-N
MW297.36 g/mol
LogP1.08
Rot. Bonds3

About [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 72901260) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID72901260
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESN[C@H]1CN(C(=O)c2cccc(-n3cnnc3)c2)C[C@@H]1C1CC1
InChIInChI=1S/C16H19N5O/c17-15-8-20(7-14(15)11-4-5-11)16(22)12-2-1-3-13(6-12)21-9-18-19-10-21/h1-3,6,9-11,14-15H,4-5,7-8,17H2/t14-,15+/m1/s1
InChIKeyKYMUVVSBMDNJPO-CABCVRRESA-N
XLogP1.08
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

(3-amino-4-cyclopropylpyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 156604295
1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698952
(3-amino-4-cyclopropylpyrrolidin-1-yl)-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 156606440
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110108008
(3-amino-4-cyclopropylpyrrolidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 156605171
(3-pyridin-3-ylazetidin-1-yl)-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72892102
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124969122
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138377727
(4-thiomorpholin-4-ylpiperidin-1-yl)-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72927458
N-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 146042664
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 133115424
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 72901260) is [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is N[C@H]1CN(C(=O)c2cccc(-n3cnnc3)c2)C[C@@H]1C1CC1.
What is the InChIKey of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is KYMUVVSBMDNJPO-CABCVRRESA-N. The full InChI is InChI=1S/C16H19N5O/c17-15-8-20(7-14(15)11-4-5-11)16(22)12-2-1-3-13(6-12)21-9-18-19-10-21/h1-3,6,9-11,14-15H,4-5,7-8,17H2/t14-,15+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 297.36 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 72901260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).