N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide

C13H22ClN3O — CID 114177902

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC(CCCl)C(C)(C)C)cnn1C
InChIInChI=1S/C13H22ClN3O/c1-9-10(8-15-17(9)5)12(18)16-11(6-7-14)13(2,3)4/h8,11H,6-7H2,1-5H3,(H,16,18)
InChIKeyAXWVJLUJCGMPAH-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.50
Rot. Bonds4

About N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide

N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 114177902) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide
PubChem CID114177902
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC(CCCl)C(C)(C)C)cnn1C
InChIInChI=1S/C13H22ClN3O/c1-9-10(8-15-17(9)5)12(18)16-11(6-7-14)13(2,3)4/h8,11H,6-7H2,1-5H3,(H,16,18)
InChIKeyAXWVJLUJCGMPAH-UHFFFAOYSA-N
XLogP2.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.50
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-(1-hydroxypropan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 43419111
N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 114300138
2,3-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 114177852
1,5-dimethyl-N-(3-oxopentan-2-yl)pyrazole-4-carboxamide
CID 64991676
(2R)-5-amino-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 28779169
(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 28777199
N-(1-chloro-4,4-dimethylpentan-3-yl)-6-methylpyridine-2-carboxamide
CID 114177913
N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 62092793
N-(2,3-dihydroxy-2-methylpropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 66171165
N-(4-hydroxypentyl)-1,5-dimethylpyrazole-4-carboxamide
CID 107299585
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide
CID 106355742
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide (CID 114177902) is N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)NC(CCCl)C(C)(C)C)cnn1C.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is AXWVJLUJCGMPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-9-10(8-15-17(9)5)12(18)16-11(6-7-14)13(2,3)4/h8,11H,6-7H2,1-5H3,(H,16,18).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 271.79 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114177902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).