N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide

C12H18ClN3O — CID 114303346

IUPACN-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC1(CCl)CCCCC1
InChIInChI=1S/C12H18ClN3O/c1-16-10(5-8-14-16)11(17)15-12(9-13)6-3-2-4-7-12/h5,8H,2-4,6-7,9H2,1H3,(H,15,17)
InChIKeyRLYUWSAHKZXUJX-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.09
Rot. Bonds3

About N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide

N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide (PubChem CID 114303346) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide
PubChem CID114303346
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC1(CCl)CCCCC1
InChIInChI=1S/C12H18ClN3O/c1-16-10(5-8-14-16)11(17)15-12(9-13)6-3-2-4-7-12/h5,8H,2-4,6-7,9H2,1H3,(H,15,17)
InChIKeyRLYUWSAHKZXUJX-UHFFFAOYSA-N
XLogP2.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.09
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-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide
CID 103512127
N-[1-(chloromethyl)cyclopentyl]-1,5-dimethylpyrazole-4-carboxamide
CID 114300573
N-[1-(chloromethyl)cyclohexyl]furan-3-carboxamide
CID 114303305
2-methyl-N-(3-methylpyrrolidin-3-yl)pyrazole-3-carboxamide
CID 107423053
N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-sulfonamide
CID 104710572
2-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545480
N-[1-(chloromethyl)cyclopentyl]-4-(dimethylamino)benzamide
CID 113272407
2-methyl-N'-(2-methylpyrazole-3-carbonyl)pyrazole-3-carbohydrazide
CID 899926
(1-hydroxycyclopentyl)-(2-methylpyrazol-3-yl)methanone
CID 103447816
N-(3-chloropropyl)-2-methylpyrazole-3-carboxamide
CID 17167946
N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide
CID 114303510
2-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 19475610

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide (CID 114303346) is N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC1(CCl)CCCCC1.
What is the InChIKey of N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is RLYUWSAHKZXUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-16-10(5-8-14-16)11(17)15-12(9-13)6-3-2-4-7-12/h5,8H,2-4,6-7,9H2,1H3,(H,15,17).
What are the key properties of N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide?
N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 255.75 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 114303346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).