[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone

C18H26N6O — CID 146106121

IUPAC[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
SMILESCc1nc([C@@H]2CN(C(=O)c3ccnn3CC(C)C)C[C@H]2C2CC2)n[nH]1
InChIInChI=1S/C18H26N6O/c1-11(2)8-24-16(6-7-19-24)18(25)23-9-14(13-4-5-13)15(10-23)17-20-12(3)21-22-17/h6-7,11,13-15H,4-5,8-10H2,1-3H3,(H,20,21,22)/t14-,15+/m0/s1
InChIKeyMNOUUBJAGAILJD-LSDHHAIUSA-N
MW342.45 g/mol
LogP2.23
Rot. Bonds5

About [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone

[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone (PubChem CID 146106121) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
PubChem CID146106121
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
SMILESCc1nc([C@@H]2CN(C(=O)c3ccnn3CC(C)C)C[C@H]2C2CC2)n[nH]1
InChIInChI=1S/C18H26N6O/c1-11(2)8-24-16(6-7-19-24)18(25)23-9-14(13-4-5-13)15(10-23)17-20-12(3)21-22-17/h6-7,11,13-15H,4-5,8-10H2,1-3H3,(H,20,21,22)/t14-,15+/m0/s1
InChIKeyMNOUUBJAGAILJD-LSDHHAIUSA-N
XLogP2.23
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone (CID 146106121) is [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone is Cc1nc([C@@H]2CN(C(=O)c3ccnn3CC(C)C)C[C@H]2C2CC2)n[nH]1.
What is the InChIKey of [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone?
The InChIKey is MNOUUBJAGAILJD-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26N6O/c1-11(2)8-24-16(6-7-19-24)18(25)23-9-14(13-4-5-13)15(10-23)17-20-12(3)21-22-17/h6-7,11,13-15H,4-5,8-10H2,1-3H3,(H,20,21,22)/t14-,15+/m0/s1.
What are the key properties of [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone?
[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone has a molecular weight of 342.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 146106121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).