N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide

C10H16ClN3O — CID 103122874

IUPACN-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide
SMILESCC(C)C(Cl)CNC(=O)c1ccn(C)n1
InChIInChI=1S/C10H16ClN3O/c1-7(2)8(11)6-12-10(15)9-4-5-14(3)13-9/h4-5,7-8H,6H2,1-3H3,(H,12,15)
InChIKeyBSGCFUGXHPRVFS-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.41
Rot. Bonds4

About N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide

N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide (PubChem CID 103122874) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide
PubChem CID103122874
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC NameN-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide
SMILESCC(C)C(Cl)CNC(=O)c1ccn(C)n1
InChIInChI=1S/C10H16ClN3O/c1-7(2)8(11)6-12-10(15)9-4-5-14(3)13-9/h4-5,7-8H,6H2,1-3H3,(H,12,15)
InChIKeyBSGCFUGXHPRVFS-UHFFFAOYSA-N
XLogP1.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.41
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-[(2S)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide
CID 103884663
N-(2-amino-3-hydroxybutyl)-1-methylpyrazole-3-carboxamide
CID 103120826
N-[2-(4-fluorophenyl)propyl]-1-methylpyrazole-3-carboxamide
CID 110279490
N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103122581
N-(4-amino-2-ethylbutyl)-1-methylpyrazole-3-carboxamide
CID 103123157
N-[(2R)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763827
N-[(2S)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763828
N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 40560911
N-[[1-(aminomethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103123164
N-(2-amino-2-sulfanylideneethyl)-1-methylpyrazole-3-carboxamide
CID 103117884
N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103122655
N-(1,3-dihydroxypropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 104580688

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide (CID 103122874) is N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide is CC(C)C(Cl)CNC(=O)c1ccn(C)n1.
What is the InChIKey of N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is BSGCFUGXHPRVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-7(2)8(11)6-12-10(15)9-4-5-14(3)13-9/h4-5,7-8H,6H2,1-3H3,(H,12,15).
What are the key properties of N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide?
N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 229.71 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103122874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).