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

C15H26ClN3O — CID 106355702

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(CCCl)C(C)(C)C)n(CC)n1
InChIInChI=1S/C15H26ClN3O/c1-6-11-10-12(19(7-2)18-11)14(20)17-13(8-9-16)15(3,4)5/h10,13H,6-9H2,1-5H3,(H,17,20)
InChIKeyCGGZYYCLGZDSDO-UHFFFAOYSA-N
MW299.85 g/mol
LogP3.24
Rot. Bonds6

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

N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide (PubChem CID 106355702) has the molecular formula C15H26ClN3O and a molecular weight of 299.85 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide
PubChem CID106355702
Molecular FormulaC15H26ClN3O
Molecular Weight299.85 g/mol
Exact Mass299.18
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(CCCl)C(C)(C)C)n(CC)n1
InChIInChI=1S/C15H26ClN3O/c1-6-11-10-12(19(7-2)18-11)14(20)17-13(8-9-16)15(3,4)5/h10,13H,6-9H2,1-5H3,(H,17,20)
InChIKeyCGGZYYCLGZDSDO-UHFFFAOYSA-N
XLogP3.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 53.24
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

2-ethyl-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-methylpyrazole-3-carboxamide
CID 103941002
N-(1-amino-4,4-dimethylpentan-3-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 106356975
1,3-diethyl-N-(1-hydroxy-4-methylpentan-3-yl)pyrazole-5-carboxamide
CID 106352951
N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide
CID 83180018
N-(1-amino-4-methylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide
CID 106356961
1,3-diethyl-N-(3-methyl-2-propan-2-ylbutyl)pyrazole-5-carboxamide
CID 102914495
methyl 2-[(1,3-diethylpyrazole-5-carbonyl)amino]propanoate
CID 66120627
(2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid
CID 107821220
N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide
CID 66121975
1,3-diethyl-N-(2-hydroxy-4,4-dimethylpentyl)pyrazole-5-carboxamide
CID 107155249
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethylbenzamide
CID 106355559
N-(2-amino-3-methylbutyl)-1,3-diethylpyrazole-5-carboxamide
CID 66121415

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide (CID 106355702) is N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide is CCc1cc(C(=O)NC(CCCl)C(C)(C)C)n(CC)n1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide?
The InChIKey is CGGZYYCLGZDSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3O/c1-6-11-10-12(19(7-2)18-11)14(20)17-13(8-9-16)15(3,4)5/h10,13H,6-9H2,1-5H3,(H,17,20).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide has a molecular weight of 299.85 g/mol, XLogP of 3.24, 6 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)-1,3-diethylpyrazole-5-carboxamide is sourced from PubChem (CID 106355702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).