N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide

C13H22ClN3O — CID 106142846

IUPACN-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC(C)(C)CCCl
InChIInChI=1S/C13H22ClN3O/c1-9-11(10(2)17(5)16-9)12(18)15-8-13(3,4)6-7-14/h6-8H2,1-5H3,(H,15,18)
InChIKeyBZLSPHXRKHBOEM-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.42
Rot. Bonds5

About N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 106142846) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID106142846
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC(C)(C)CCCl
InChIInChI=1S/C13H22ClN3O/c1-9-11(10(2)17(5)16-9)12(18)15-8-13(3,4)6-7-14/h6-8H2,1-5H3,(H,15,18)
InChIKeyBZLSPHXRKHBOEM-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 103772900
N-(4-amino-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114148855
N-(2-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 119629510
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114757924
N-[2-(2-chloroethyl)pentyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 106117786
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682
N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114305784
N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 63395629
methyl 2-hydroxy-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 103879555
N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114312498
1,3,5-trimethyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 55084391

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 106142846) is N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCC(C)(C)CCCl.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is BZLSPHXRKHBOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-9-11(10(2)17(5)16-9)12(18)15-8-13(3,4)6-7-14/h6-8H2,1-5H3,(H,15,18).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 271.79 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 106142846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).