[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol

C22H16ClF2N3O — CID 25189411

IUPAC[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol
SMILESCn1nc(-c2ccc(Cl)cc2)c(C(O)c2cccnc2)c1-c1ccc(F)cc1F
InChIInChI=1S/C22H16ClF2N3O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13/h2-12,22,29H,1H3
InChIKeyLNZCKKITDWMDHS-UHFFFAOYSA-N
MW411.84 g/mol
LogP5.16
Rot. Bonds4

About [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol

[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol (PubChem CID 25189411) has the molecular formula C22H16ClF2N3O and a molecular weight of 411.84 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol
PubChem CID25189411
Molecular FormulaC22H16ClF2N3O
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol
SMILESCn1nc(-c2ccc(Cl)cc2)c(C(O)c2cccnc2)c1-c1ccc(F)cc1F
InChIInChI=1S/C22H16ClF2N3O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13/h2-12,22,29H,1H3
InChIKeyLNZCKKITDWMDHS-UHFFFAOYSA-N
XLogP5.16
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.84
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol (CID 25189411) is [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol is Cn1nc(-c2ccc(Cl)cc2)c(C(O)c2cccnc2)c1-c1ccc(F)cc1F.
What is the InChIKey of [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol?
The InChIKey is LNZCKKITDWMDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13/h2-12,22,29H,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol?
[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol has a molecular weight of 411.84 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 25189411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).