4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one

C22H21FN2O3 — CID 58399360

IUPAC4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one
SMILESO=C1CCC(O)(c2cc(-c3ccc(CO)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H21FN2O3/c23-17-5-7-18(8-6-17)25-20(16-3-1-15(14-26)2-4-16)13-21(24-25)22(28)11-9-19(27)10-12-22/h1-8,13,26,28H,9-12,14H2
InChIKeyNYMKVWANLAUBNY-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.50
Rot. Bonds4

About 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one

4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one (PubChem CID 58399360) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one
PubChem CID58399360
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one
SMILESO=C1CCC(O)(c2cc(-c3ccc(CO)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H21FN2O3/c23-17-5-7-18(8-6-17)25-20(16-3-1-15(14-26)2-4-16)13-21(24-25)22(28)11-9-19(27)10-12-22/h1-8,13,26,28H,9-12,14H2
InChIKeyNYMKVWANLAUBNY-UHFFFAOYSA-N
XLogP3.50
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
The IUPAC name of 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one (CID 58399360) is 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
The canonical SMILES for 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one is O=C1CCC(O)(c2cc(-c3ccc(CO)cc3)n(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
The InChIKey is NYMKVWANLAUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-17-5-7-18(8-6-17)25-20(16-3-1-15(14-26)2-4-16)13-21(24-25)22(28)11-9-19(27)10-12-22/h1-8,13,26,28H,9-12,14H2.
What are the key properties of 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-5-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-4-hydroxycyclohexan-1-one is sourced from PubChem (CID 58399360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).