[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

C16H16ClFN4O2 — CID 164719484

IUPAC[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1
InChIInChI=1S/C16H16ClFN4O2/c1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23/h3-8,16,23-24H,2,9H2,1H3
InChIKeyWRFBOUBXJCJMCA-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.46
Rot. Bonds5

About [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (PubChem CID 164719484) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
PubChem CID164719484
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Name[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1
InChIInChI=1S/C16H16ClFN4O2/c1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23/h3-8,16,23-24H,2,9H2,1H3
InChIKeyWRFBOUBXJCJMCA-UHFFFAOYSA-N
XLogP2.46
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The IUPAC name of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (CID 164719484) is [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.
What is the SMILES notation for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The canonical SMILES for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1.
What is the InChIKey of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The InChIKey is WRFBOUBXJCJMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23/h3-8,16,23-24H,2,9H2,1H3.
What are the key properties of [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 350.78 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 164719484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).