N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide

C11H18ClN3O — CID 114304671

IUPACN-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cn[nH]c1C
InChIInChI=1S/C11H18ClN3O/c1-4-11(5-2,7-12)14-10(16)9-6-13-15-8(9)3/h6H,4-5,7H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyGVUSBIMBFKXHMX-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.25
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide

N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 114304671) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID114304671
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cn[nH]c1C
InChIInChI=1S/C11H18ClN3O/c1-4-11(5-2,7-12)14-10(16)9-6-13-15-8(9)3/h6H,4-5,7H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyGVUSBIMBFKXHMX-UHFFFAOYSA-N
XLogP2.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.25
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

2-ethyl-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]butanoic acid
CID 79806199
N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
CID 114304571
5-methyl-N-pentan-3-yl-1H-pyrazole-4-carboxamide
CID 63996997
N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 103843692
N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 65110977
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methylpyridine-3-carboxamide
CID 107867796
N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
CID 113400388
N-(1-chloro-4-methylpentan-3-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 106354631
N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 106143708
N-(2-hydroxy-2-methylpentyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 103712960
N-(1-chloro-4-methylpentan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 114301001

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide (CID 114304671) is N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide is CCC(CC)(CCl)NC(=O)c1cn[nH]c1C.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is GVUSBIMBFKXHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-4-11(5-2,7-12)14-10(16)9-6-13-15-8(9)3/h6H,4-5,7H2,1-3H3,(H,13,15)(H,14,16).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 243.74 g/mol, XLogP of 2.25, 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]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 114304671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).