[3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol

C16H11Cl2FN2O — CID 3767686

IUPAC[3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol
SMILESOCc1cn(-c2ccccc2)nc1-c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2FN2O/c17-13-7-14(18)15(19)6-12(13)16-10(9-22)8-21(20-16)11-4-2-1-3-5-11/h1-8,22H,9H2
InChIKeyRVVCWPZDKPTAAP-UHFFFAOYSA-N
MW337.18 g/mol
LogP4.48
Rot. Bonds3

About [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol

[3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol (PubChem CID 3767686) has the molecular formula C16H11Cl2FN2O and a molecular weight of 337.18 g/mol. Its IUPAC name is [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol
PubChem CID3767686
Molecular FormulaC16H11Cl2FN2O
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name[3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol
SMILESOCc1cn(-c2ccccc2)nc1-c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2FN2O/c17-13-7-14(18)15(19)6-12(13)16-10(9-22)8-21(20-16)11-4-2-1-3-5-11/h1-8,22H,9H2
InChIKeyRVVCWPZDKPTAAP-UHFFFAOYSA-N
XLogP4.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol?
The IUPAC name of [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol (CID 3767686) is [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol.
What is the SMILES notation for [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol?
The canonical SMILES for [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol is OCc1cn(-c2ccccc2)nc1-c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol?
The InChIKey is RVVCWPZDKPTAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN2O/c17-13-7-14(18)15(19)6-12(13)16-10(9-22)8-21(20-16)11-4-2-1-3-5-11/h1-8,22H,9H2.
What are the key properties of [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol?
[3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol has a molecular weight of 337.18 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methanol is sourced from PubChem (CID 3767686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).