1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde

C17H19ClN2O — CID 63568228

IUPAC1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2Cl)nc1C1CCCCC1
InChIInChI=1S/C17H19ClN2O/c18-16-9-5-4-8-14(16)10-20-11-15(12-21)17(19-20)13-6-2-1-3-7-13/h4-5,8-9,11-13H,1-3,6-7,10H2
InChIKeyOHXWVWJPZKSPQH-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.45
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde

1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde (PubChem CID 63568228) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde
PubChem CID63568228
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC Name1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2Cl)nc1C1CCCCC1
InChIInChI=1S/C17H19ClN2O/c18-16-9-5-4-8-14(16)10-20-11-15(12-21)17(19-20)13-6-2-1-3-7-13/h4-5,8-9,11-13H,1-3,6-7,10H2
InChIKeyOHXWVWJPZKSPQH-UHFFFAOYSA-N
XLogP4.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde
CID 63566267
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
3-(4-bromothiophen-2-yl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carbaldehyde
CID 107354884
1-butyl-3-cyclohexylpyrazole-4-carbaldehyde
CID 61270306
1-[(2-chlorophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine
CID 113483578
1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde
CID 104508673
3-cyclohexyl-1-[(2-methylphenyl)methyl]pyrazol-4-amine
CID 83222334
1-(2-bromophenyl)-3-cyclopentylpyrazole-4-carbaldehyde
CID 62631725
5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile
CID 100764251
3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 104508632
3-cyclopropyl-1-phenylpyrazole-4-carbaldehyde
CID 83885760
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde (CID 63568228) is 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccccc2Cl)nc1C1CCCCC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde?
The InChIKey is OHXWVWJPZKSPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-16-9-5-4-8-14(16)10-20-11-15(12-21)17(19-20)13-6-2-1-3-7-13/h4-5,8-9,11-13H,1-3,6-7,10H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde?
1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde has a molecular weight of 302.80 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-cyclohexylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63568228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).