N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide

C10H16ClN3O — CID 106845570

IUPACN-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCCCCCl
InChIInChI=1S/C10H16ClN3O/c1-8-9(7-14(2)13-8)10(15)12-6-4-3-5-11/h7H,3-6H2,1-2H3,(H,12,15)
InChIKeyFHKKXUDLHPVSKX-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.48
Rot. Bonds5

About N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide

N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 106845570) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID106845570
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC NameN-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCCCCCl
InChIInChI=1S/C10H16ClN3O/c1-8-9(7-14(2)13-8)10(15)12-6-4-3-5-11/h7H,3-6H2,1-2H3,(H,12,15)
InChIKeyFHKKXUDLHPVSKX-UHFFFAOYSA-N
XLogP1.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide
CID 106306554
N-(5-aminopentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801078
5-[(1,3-dimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 103790923
N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474960
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802240
N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 74237119
N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820667
1,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide;hydrochloride
CID 45284452
3-ethyl-N-(6-hydroxyhexyl)-1-methylpyrazole-4-carboxamide
CID 103919211
N-[2-(2-fluorophenyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 110852445
N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106145643

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide (CID 106845570) is N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NCCCCCl.
What is the InChIKey of N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is FHKKXUDLHPVSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-8-9(7-14(2)13-8)10(15)12-6-4-3-5-11/h7H,3-6H2,1-2H3,(H,12,15).
What are the key properties of N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide?
N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 229.71 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 106845570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).