2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol

C16H19ClN2O2 — CID 117232626

IUPAC2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol
SMILESOc1ccccc1Cn1ncc(OC2CCCCC2)c1Cl
InChIInChI=1S/C16H19ClN2O2/c17-16-15(21-13-7-2-1-3-8-13)10-18-19(16)11-12-6-4-5-9-14(12)20/h4-6,9-10,13,20H,1-3,7-8,11H2
InChIKeySHUKSIVOTXADKZ-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.00
Rot. Bonds4

About 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol

2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol (PubChem CID 117232626) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol
PubChem CID117232626
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol
SMILESOc1ccccc1Cn1ncc(OC2CCCCC2)c1Cl
InChIInChI=1S/C16H19ClN2O2/c17-16-15(21-13-7-2-1-3-8-13)10-18-19(16)11-12-6-4-5-9-14(12)20/h4-6,9-10,13,20H,1-3,7-8,11H2
InChIKeySHUKSIVOTXADKZ-UHFFFAOYSA-N
XLogP4.00
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol?
The IUPAC name of 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol (CID 117232626) is 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol.
What is the SMILES notation for 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol?
The canonical SMILES for 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol is Oc1ccccc1Cn1ncc(OC2CCCCC2)c1Cl.
What is the InChIKey of 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol?
The InChIKey is SHUKSIVOTXADKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-16-15(21-13-7-2-1-3-8-13)10-18-19(16)11-12-6-4-5-9-14(12)20/h4-6,9-10,13,20H,1-3,7-8,11H2.
What are the key properties of 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol?
2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol has a molecular weight of 306.79 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-4-cyclohexyloxypyrazol-1-yl)methyl]phenol is sourced from PubChem (CID 117232626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).