N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide

C13H20ClN3O — CID 113395054

IUPACN-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2Cl)cnn1C
InChIInChI=1S/C13H20ClN3O/c1-9-10(8-15-17(9)2)13(18)16-12-7-5-3-4-6-11(12)14/h8,11-12H,3-7H2,1-2H3,(H,16,18)
InChIKeyXRYZQXZCENVZOU-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.40
Rot. Bonds2

About N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide

N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 113395054) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide
PubChem CID113395054
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2Cl)cnn1C
InChIInChI=1S/C13H20ClN3O/c1-9-10(8-15-17(9)2)13(18)16-12-7-5-3-4-6-11(12)14/h8,11-12H,3-7H2,1-2H3,(H,16,18)
InChIKeyXRYZQXZCENVZOU-UHFFFAOYSA-N
XLogP2.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.40
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-(2-aminocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide
CID 63258060
1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide
CID 97061084
N-(azetidin-3-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 66187230
2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213832
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60807901
N-[2-(cycloheptylamino)ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 81482919
N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
N-(2-amino-1-cyclopentylethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 106737336
N-[(1R)-1-cyclohexylpropyl]-1,5-dimethylpyrazole-4-carboxamide
CID 95288937
4-bromo-N-(2-chlorocycloheptyl)-2-methylbenzamide
CID 113395058
N-(4-cyclohexylphenyl)sulfonyl-1,5-dimethylpyrazole-4-carboxamide
CID 87011398
2-bromo-N-(2-chlorocyclohexyl)benzamide
CID 114301050

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide (CID 113395054) is N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)NC2CCCCCC2Cl)cnn1C.
What is the InChIKey of N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is XRYZQXZCENVZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-9-10(8-15-17(9)2)13(18)16-12-7-5-3-4-6-11(12)14/h8,11-12H,3-7H2,1-2H3,(H,16,18).
What are the key properties of N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide?
N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 269.78 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocycloheptyl)-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 113395054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).