N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide

C10H16ClN3O — CID 114304571

IUPACN-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cn[nH]c1
InChIInChI=1S/C10H16ClN3O/c1-3-10(4-2,7-11)14-9(15)8-5-12-13-6-8/h5-6H,3-4,7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVFKJLZXCWZDCPT-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.94
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide

N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 114304571) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID114304571
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cn[nH]c1
InChIInChI=1S/C10H16ClN3O/c1-3-10(4-2,7-11)14-9(15)8-5-12-13-6-8/h5-6H,3-4,7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVFKJLZXCWZDCPT-UHFFFAOYSA-N
XLogP1.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide
CID 106253346
N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide
CID 114304671
N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
CID 114304531
N-methyl-1H-pyrazole-4-carboxamide;propane
CID 155700970
N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide
CID 107867635
methyl 2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoate
CID 61258651
N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130
N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide
CID 114304633
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
CID 107867677
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide (CID 114304571) is N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide is CCC(CC)(CCl)NC(=O)c1cn[nH]c1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is VFKJLZXCWZDCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-3-10(4-2,7-11)14-9(15)8-5-12-13-6-8/h5-6H,3-4,7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide?
N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 229.71 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 114304571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).