1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde

C14H22N2O2 — CID 112679178

IUPAC1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
SMILESCOCC(C)c1nn(C2CCCCC2)cc1C=O
InChIInChI=1S/C14H22N2O2/c1-11(10-18-2)14-12(9-17)8-16(15-14)13-6-4-3-5-7-13/h8-9,11,13H,3-7,10H2,1-2H3
InChIKeyBFSBXJBSZVZHJS-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.95
Rot. Bonds5

About 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde

1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 112679178) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
PubChem CID112679178
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
SMILESCOCC(C)c1nn(C2CCCCC2)cc1C=O
InChIInChI=1S/C14H22N2O2/c1-11(10-18-2)14-12(9-17)8-16(15-14)13-6-4-3-5-7-13/h8-9,11,13H,3-7,10H2,1-2H3
InChIKeyBFSBXJBSZVZHJS-UHFFFAOYSA-N
XLogP2.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde (CID 112679178) is 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde is COCC(C)c1nn(C2CCCCC2)cc1C=O.
What is the InChIKey of 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is BFSBXJBSZVZHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11(10-18-2)14-12(9-17)8-16(15-14)13-6-4-3-5-7-13/h8-9,11,13H,3-7,10H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 250.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 112679178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).