N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide

C11H18ClN3O — CID 106253346

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1cn[nH]c1
InChIInChI=1S/C11H18ClN3O/c1-3-11(4-2,7-12)8-13-10(16)9-5-14-15-6-9/h5-6H,3-4,7-8H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyHQLXLNCRDIUAHN-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.18
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide

N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide (PubChem CID 106253346) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide
PubChem CID106253346
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1cn[nH]c1
InChIInChI=1S/C11H18ClN3O/c1-3-11(4-2,7-12)8-13-10(16)9-5-14-15-6-9/h5-6H,3-4,7-8H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyHQLXLNCRDIUAHN-UHFFFAOYSA-N
XLogP2.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.18
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-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
CID 114304571
N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide
CID 106253561
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide
CID 43582437
N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide
CID 106253344
N-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-pyrazole-4-carboxamide
CID 103712317
N-(methoxymethyl)-1H-pyrazole-4-carboxamide
CID 154047785
N-(3,3-dimethyl-2-oxobutyl)-1H-pyrazole-4-carboxamide
CID 64991887
N-methyl-1H-pyrazole-4-carboxamide;propane
CID 155700970
N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide
CID 81430640
N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide
CID 107846522
ethyl 4-(1H-pyrazole-4-carbonylamino)butanoate
CID 60788161
N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide
CID 106253497

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide (CID 106253346) is N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide is CCC(CC)(CCl)CNC(=O)c1cn[nH]c1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide?
The InChIKey is HQLXLNCRDIUAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-3-11(4-2,7-12)8-13-10(16)9-5-14-15-6-9/h5-6H,3-4,7-8H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide?
N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide has a molecular weight of 243.74 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 106253346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).