N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide

C12H18ClN3O — CID 114303998

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide
SMILESCC1CCCC(CCl)(NC(=O)c2ccn[nH]2)C1
InChIInChI=1S/C12H18ClN3O/c1-9-3-2-5-12(7-9,8-13)15-11(17)10-4-6-14-16-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyKCIAUODVCRSBPH-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.33
Rot. Bonds3

About N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide (PubChem CID 114303998) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide
PubChem CID114303998
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide
SMILESCC1CCCC(CCl)(NC(=O)c2ccn[nH]2)C1
InChIInChI=1S/C12H18ClN3O/c1-9-3-2-5-12(7-9,8-13)15-11(17)10-4-6-14-16-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyKCIAUODVCRSBPH-UHFFFAOYSA-N
XLogP2.33
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 113273147
N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide
CID 114304118
N-[1-(chloromethyl)-3-methylcyclohexyl]-3-hydroxypyridine-4-carboxamide
CID 114304004
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
CID 114304014
N-[1-(bromomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
CID 114314078
2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 107983965
N-[1-(chloromethyl)-3-methylcyclohexyl]acetamide
CID 114303940
N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide
CID 114304031
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 114303991
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(1H-pyrazol-5-yl)acetamide
CID 79139213
5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 82890432
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-fluoro-3-methylbenzamide
CID 114303948

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide (CID 114303998) is N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide is CC1CCCC(CCl)(NC(=O)c2ccn[nH]2)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KCIAUODVCRSBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9-3-2-5-12(7-9,8-13)15-11(17)10-4-6-14-16-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide has a molecular weight of 255.75 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 114303998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).