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

C8H12ClN3O — CID 83179850

IUPACN-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide
SMILESCC(CCCl)NC(=O)c1ccn[nH]1
InChIInChI=1S/C8H12ClN3O/c1-6(2-4-9)11-8(13)7-3-5-10-12-7/h3,5-6H,2,4H2,1H3,(H,10,12)(H,11,13)
InChIKeyOBGOOFFFQQHTRP-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.16
Rot. Bonds4

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

N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 83179850) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID83179850
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC NameN-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide
SMILESCC(CCCl)NC(=O)c1ccn[nH]1
InChIInChI=1S/C8H12ClN3O/c1-6(2-4-9)11-8(13)7-3-5-10-12-7/h3,5-6H,2,4H2,1H3,(H,10,12)(H,11,13)
InChIKeyOBGOOFFFQQHTRP-UHFFFAOYSA-N
XLogP1.16
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-chlorobutan-2-yl)-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

Related Compounds

N-(1-chloro-4-methylpentan-3-yl)-1H-pyrazole-5-carboxamide
CID 106354813
N-[2-(2-chloroethyl)pentyl]-1H-pyrazole-5-carboxamide
CID 106117591
N-(4-chlorobutan-2-yl)pyridine-4-carboxamide
CID 83178432
N-[(1S)-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 90895766
N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 141168698
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 47400529
(2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid
CID 107820339
N-(4-bromo-2-methylbutyl)-1H-pyrazole-5-carboxamide
CID 114316784
N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide
CID 63393978
3-methyl-2-[(1H-pyrazole-5-carbonylamino)methyl]butanoic acid
CID 65220054
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide
CID 114757910
N-(2-amino-1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 63754503

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide (CID 83179850) is N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide is CC(CCCl)NC(=O)c1ccn[nH]1.
What is the InChIKey of N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is OBGOOFFFQQHTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6(2-4-9)11-8(13)7-3-5-10-12-7/h3,5-6H,2,4H2,1H3,(H,10,12)(H,11,13).
What are the key properties of N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide?
N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 201.66 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 83179850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).