N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide

C11H18ClN3O — CID 106168564

IUPACN-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide
SMILESCCC(C)(CCCl)NC(=O)c1ccn(C)n1
InChIInChI=1S/C11H18ClN3O/c1-4-11(2,6-7-12)13-10(16)9-5-8-15(3)14-9/h5,8H,4,6-7H2,1-3H3,(H,13,16)
InChIKeyDLMYNTHZRMJMCA-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.95
Rot. Bonds5

About N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide

N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 106168564) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide
PubChem CID106168564
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide
SMILESCCC(C)(CCCl)NC(=O)c1ccn(C)n1
InChIInChI=1S/C11H18ClN3O/c1-4-11(2,6-7-12)13-10(16)9-5-8-15(3)14-9/h5,8H,4,6-7H2,1-3H3,(H,13,16)
InChIKeyDLMYNTHZRMJMCA-UHFFFAOYSA-N
XLogP1.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.95
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-chloro-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168062
N-(4-hydroxy-2-methylbutan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103944808
N-(1-chloro-3-methylpentan-3-yl)-1-methyl-2-oxopyridine-4-carboxamide
CID 106168152
N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide
CID 106168770
N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-1-methylpyrazole-3-carboxamide
CID 103121348
N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103122581
N-(1-chloro-3-methylpentan-3-yl)-6-oxo-1H-pyridine-2-carboxamide
CID 106168663
N-(1-chloro-3-methylpentan-3-yl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 114153145
N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 103945933
N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide
CID 106168256
1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
CID 106327787
N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 110002007

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide (CID 106168564) is N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide is CCC(C)(CCCl)NC(=O)c1ccn(C)n1.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is DLMYNTHZRMJMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-4-11(2,6-7-12)13-10(16)9-5-8-15(3)14-9/h5,8H,4,6-7H2,1-3H3,(H,13,16).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide?
N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 243.74 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 106168564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).