1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol

C24H25F3N2O3 — CID 58399332

IUPAC1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol
SMILESCc1ccc(-c2cc(C3(O)CCC(O)(C(F)(F)F)CC3)nn2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C24H25F3N2O3/c1-16-2-6-18(7-3-16)20-14-21(28-29(20)19-8-4-17(15-30)5-9-19)22(31)10-12-23(32,13-11-22)24(25,26)27/h2-9,14,30-32H,10-13,15H2,1H3
InChIKeyBGQJCPQQMSOEJD-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.40
Rot. Bonds4

About 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol

1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol (PubChem CID 58399332) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol
PubChem CID58399332
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol
SMILESCc1ccc(-c2cc(C3(O)CCC(O)(C(F)(F)F)CC3)nn2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C24H25F3N2O3/c1-16-2-6-18(7-3-16)20-14-21(28-29(20)19-8-4-17(15-30)5-9-19)22(31)10-12-23(32,13-11-22)24(25,26)27/h2-9,14,30-32H,10-13,15H2,1H3
InChIKeyBGQJCPQQMSOEJD-UHFFFAOYSA-N
XLogP4.40
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol?
The IUPAC name of 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol (CID 58399332) is 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol.
What is the SMILES notation for 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol?
The canonical SMILES for 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol is Cc1ccc(-c2cc(C3(O)CCC(O)(C(F)(F)F)CC3)nn2-c2ccc(CO)cc2)cc1.
What is the InChIKey of 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol?
The InChIKey is BGQJCPQQMSOEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-16-2-6-18(7-3-16)20-14-21(28-29(20)19-8-4-17(15-30)5-9-19)22(31)10-12-23(32,13-11-22)24(25,26)27/h2-9,14,30-32H,10-13,15H2,1H3.
What are the key properties of 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol?
1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol has a molecular weight of 446.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-4-(trifluoromethyl)cyclohexane-1,4-diol is sourced from PubChem (CID 58399332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).