N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide

C8H12ClN3O — CID 103122581

IUPACN-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCC(CCl)NC(=O)c1ccn(C)n1
InChIInChI=1S/C8H12ClN3O/c1-6(5-9)10-8(13)7-3-4-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,10,13)
InChIKeyRTKXSRIRFVJZLW-UHFFFAOYSA-N
MW201.66 g/mol
LogP0.78
Rot. Bonds3

About N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide

N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 103122581) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide
PubChem CID103122581
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC NameN-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCC(CCl)NC(=O)c1ccn(C)n1
InChIInChI=1S/C8H12ClN3O/c1-6(5-9)10-8(13)7-3-4-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,10,13)
InChIKeyRTKXSRIRFVJZLW-UHFFFAOYSA-N
XLogP0.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763827
N-[(2S)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763828
N-(1,3-dihydroxypropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 104580688
1-methyl-N-(3-oxopentan-2-yl)pyrazole-3-carboxamide
CID 103118084
N-(1-bromo-4-methylpentan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103122709
N-[(2S)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide
CID 103884663
N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide
CID 103122874
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-3-carboxamide
CID 103725904
N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 114299684
(2R)-4-amino-2-[(1-methylpyrazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821158
N-[(1R)-2-hydroxy-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1-methylpyrazole-3-carboxamide
CID 164629565
3-cyclopropyl-3-[(1-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 103117164

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide (CID 103122581) is N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide is CC(CCl)NC(=O)c1ccn(C)n1.
What is the InChIKey of N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is RTKXSRIRFVJZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6(5-9)10-8(13)7-3-4-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,10,13).
What are the key properties of N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide?
N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 201.66 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103122581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).