N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide

C13H22ClN3O — CID 71062189

IUPACN,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1n[nH]c(C)c1Cl
InChIInChI=1S/C13H22ClN3O/c1-4-6-8-17(9-7-5-2)13(18)12-11(14)10(3)15-16-12/h4-9H2,1-3H3,(H,15,16)
InChIKeyUYZJSBTWSYQYBH-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.41
Rot. Bonds7

About N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide

N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 71062189) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID71062189
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1n[nH]c(C)c1Cl
InChIInChI=1S/C13H22ClN3O/c1-4-6-8-17(9-7-5-2)13(18)12-11(14)10(3)15-16-12/h4-9H2,1-3H3,(H,15,16)
InChIKeyUYZJSBTWSYQYBH-UHFFFAOYSA-N
XLogP3.41
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide (CID 71062189) is N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1n[nH]c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is UYZJSBTWSYQYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-6-8-17(9-7-5-2)13(18)12-11(14)10(3)15-16-12/h4-9H2,1-3H3,(H,15,16).
What are the key properties of N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 271.79 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 71062189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).