4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde

C10H13ClN2O — CID 155374177

IUPAC4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2cc(Cl)cn2)CC1
InChIInChI=1S/C10H13ClN2O/c11-9-5-12-13(6-9)10-3-1-8(7-14)2-4-10/h5-8,10H,1-4H2
InChIKeyPQHQOKIQLKFKTO-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.47
Rot. Bonds2

About 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde

4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde (PubChem CID 155374177) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde
PubChem CID155374177
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2cc(Cl)cn2)CC1
InChIInChI=1S/C10H13ClN2O/c11-9-5-12-13(6-9)10-3-1-8(7-14)2-4-10/h5-8,10H,1-4H2
InChIKeyPQHQOKIQLKFKTO-UHFFFAOYSA-N
XLogP2.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde?
The IUPAC name of 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde (CID 155374177) is 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde is O=CC1CCC(n2cc(Cl)cn2)CC1.
What is the InChIKey of 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde?
The InChIKey is PQHQOKIQLKFKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c11-9-5-12-13(6-9)10-3-1-8(7-14)2-4-10/h5-8,10H,1-4H2.
What are the key properties of 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde?
4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde has a molecular weight of 212.68 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 155374177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).