N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide

C13H20ClN3O — CID 55186075

IUPACN-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N(CCCl)C2CCCCC2)cn1
InChIInChI=1S/C13H20ClN3O/c1-16-10-11(9-15-16)13(18)17(8-7-14)12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3
InChIKeyDXERIIMTCVDFSQ-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.43
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide

N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide (PubChem CID 55186075) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide
PubChem CID55186075
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N(CCCl)C2CCCCC2)cn1
InChIInChI=1S/C13H20ClN3O/c1-16-10-11(9-15-16)13(18)17(8-7-14)12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3
InChIKeyDXERIIMTCVDFSQ-UHFFFAOYSA-N
XLogP2.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopentyl-(1-methylpyrazole-4-carbonyl)amino]acetic acid
CID 54926515
N-(2-chloroethyl)-N-cyclohexylpyrimidine-5-carboxamide
CID 102922692
N-(2-chloroethyl)-N-cyclohexyl-6-methylpyridine-3-carboxamide
CID 63391189
N-(2-chloroethyl)-N-cyclopropyl-1-methylpyrazole-3-carboxamide
CID 103122400
N-ethyl-1-methyl-N-piperidin-4-ylpyrazole-4-carboxamide
CID 60807095
3,5-dichloro-N-(2-chloroethyl)-N-cyclohexylbenzamide
CID 63391653
N-(2-chloroethyl)-N-cyclohexyl-3-methylpyridine-4-carboxamide
CID 114278806
N-(2-amino-2-oxoethyl)-1-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 60800702
3,5-dichloro-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391832
N-(2-chloroethyl)-N-cyclobutyl-3,5-dimethylbenzamide
CID 102872881
3-chloro-N-(2-chloroethyl)-N-cyclohexyl-5-methylbenzamide
CID 81324250
4-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391545

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide (CID 55186075) is N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N(CCCl)C2CCCCC2)cn1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide?
The InChIKey is DXERIIMTCVDFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-16-10-11(9-15-16)13(18)17(8-7-14)12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide?
N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide has a molecular weight of 269.78 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55186075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).