N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

C16H17N5O2 — CID 134363666

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]n2)cc1
InChIInChI=1S/C16H17N5O2/c1-23-13-4-2-11(3-5-13)14-8-15(20-19-14)16(22)18-12-6-7-21(9-12)10-17/h2-5,8,12H,6-7,9H2,1H3,(H,18,22)(H,19,20)/t12-/m1/s1
InChIKeyKKHFHNFBPGGWRA-GFCCVEGCSA-N
MW311.35 g/mol
LogP1.37
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 134363666) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID134363666
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]n2)cc1
InChIInChI=1S/C16H17N5O2/c1-23-13-4-2-11(3-5-13)14-8-15(20-19-14)16(22)18-12-6-7-21(9-12)10-17/h2-5,8,12H,6-7,9H2,1H3,(H,18,22)(H,19,20)/t12-/m1/s1
InChIKeyKKHFHNFBPGGWRA-GFCCVEGCSA-N
XLogP1.37
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide 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 N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 134363666) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]n2)cc1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KKHFHNFBPGGWRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-23-13-4-2-11(3-5-13)14-8-15(20-19-14)16(22)18-12-6-7-21(9-12)10-17/h2-5,8,12H,6-7,9H2,1H3,(H,18,22)(H,19,20)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 134363666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).