N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

C8H12BrN3O — CID 114310722

IUPACN-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NC(C)CBr
InChIInChI=1S/C8H12BrN3O/c1-5(3-9)11-8(13)7-4-10-12-6(7)2/h4-5H,3H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyMDQGZTHVNIFTMD-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.23
Rot. Bonds3

About N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 114310722) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID114310722
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC NameN-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NC(C)CBr
InChIInChI=1S/C8H12BrN3O/c1-5(3-9)11-8(13)7-4-10-12-6(7)2/h4-5H,3H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyMDQGZTHVNIFTMD-UHFFFAOYSA-N
XLogP1.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-amino-4-oxobutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 115664810
5-methyl-N-pentan-3-yl-1H-pyrazole-4-carboxamide
CID 63996997
N-(1-amino-3-methylbutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 65191454
5-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-1H-pyrazole-4-carboxamide
CID 129032601
N-(1-chloro-4-methylpentan-3-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 106354631
N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 114301001
N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 106156313
(2R)-5-amino-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 107829870
N-(1-bromopropan-2-yl)-3-methylpyridine-4-carboxamide
CID 126977624
N-(2,2-difluoroethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 79080022
N-(4-hydroxypentyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 107300381
N-(2-methoxypropyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 102700145

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide (CID 114310722) is N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)NC(C)CBr.
What is the InChIKey of N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is MDQGZTHVNIFTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-5(3-9)11-8(13)7-4-10-12-6(7)2/h4-5H,3H2,1-2H3,(H,10,12)(H,11,13).
What are the key properties of N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?
N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 246.11 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 114310722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).