N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide

C11H16BrN3O — CID 114312220

IUPACN-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CCCCC1Br)c1ccn[nH]1
InChIInChI=1S/C11H16BrN3O/c12-9-4-2-1-3-8(9)7-13-11(16)10-5-6-14-15-10/h5-6,8-9H,1-4,7H2,(H,13,16)(H,14,15)
InChIKeyLPZFKKNHAUKAGQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.09
Rot. Bonds3

About N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide

N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 114312220) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID114312220
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC NameN-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CCCCC1Br)c1ccn[nH]1
InChIInChI=1S/C11H16BrN3O/c12-9-4-2-1-3-8(9)7-13-11(16)10-5-6-14-15-10/h5-6,8-9H,1-4,7H2,(H,13,16)(H,14,15)
InChIKeyLPZFKKNHAUKAGQ-UHFFFAOYSA-N
XLogP2.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(2-bromocyclohexyl)methyl]-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-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide (CID 114312220) is N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCC1CCCCC1Br)c1ccn[nH]1.
What is the InChIKey of N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is LPZFKKNHAUKAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c12-9-4-2-1-3-8(9)7-13-11(16)10-5-6-14-15-10/h5-6,8-9H,1-4,7H2,(H,13,16)(H,14,15).
What are the key properties of N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide?
N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 286.17 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 114312220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).