N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide

C12H20ClN3O — CID 107157214

IUPACN-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC(Cl)CC(C)C)n(C)n1
InChIInChI=1S/C12H20ClN3O/c1-8(2)5-10(13)7-14-12(17)11-6-9(3)15-16(11)4/h6,8,10H,5,7H2,1-4H3,(H,14,17)
InChIKeyXLVJGYBSQSMCNT-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.11
Rot. Bonds5

About N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide

N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 107157214) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide
PubChem CID107157214
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC(Cl)CC(C)C)n(C)n1
InChIInChI=1S/C12H20ClN3O/c1-8(2)5-10(13)7-14-12(17)11-6-9(3)15-16(11)4/h6,8,10H,5,7H2,1-4H3,(H,14,17)
InChIKeyXLVJGYBSQSMCNT-UHFFFAOYSA-N
XLogP2.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.11
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,1,5-trimethyl-1H-pyrazole-3-carboxamide
CID 19279808
N-Isobutyl-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 19279617
4-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3,3-dimethylpiperazin-2-one
CID 25854652
1-methyl-3-propan-2-yl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrazole-5-carboxamide
CID 46963969
N-butyl-1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-2-methylazetidine-2-carboxamide
CID 49792568
1,5-dimethyl-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide
CID 53501184
1-tert-butyl-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide
CID 53501501
1-tert-butyl-5-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide
CID 53502676
1-ethyl-N-(3-methoxypropyl)-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 70710179
N-{2-[ethyl(methyl)amino]butyl}-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide
CID 70730086
1-ethyl-3-isopropyl-N-(3-methoxypropyl)-1H-pyrazole-5-carboxamide
CID 70735757
1-ethyl-3-isobutyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 70771440

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide (CID 107157214) is N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NCC(Cl)CC(C)C)n(C)n1.
What is the InChIKey of N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is XLVJGYBSQSMCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-8(2)5-10(13)7-14-12(17)11-6-9(3)15-16(11)4/h6,8,10H,5,7H2,1-4H3,(H,14,17).
What are the key properties of N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide?
N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 107157214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).