[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol

C20H16F5N3O — CID 130411645

IUPAC[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol
SMILESOC(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H16F5N3O/c21-15-3-1-2-14(18(15)22)19(29)26-12-6-8-13(9-7-12)28-16(11-4-5-11)10-17(27-28)20(23,24)25/h1-3,6-11,19,26,29H,4-5H2
InChIKeySBMAPVOEXLFMHP-UHFFFAOYSA-N
MW409.36 g/mol
LogP5.15
Rot. Bonds5

About [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol

[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol (PubChem CID 130411645) has the molecular formula C20H16F5N3O and a molecular weight of 409.36 g/mol. Its IUPAC name is [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol.

Molecular Properties

Compound Name[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol
PubChem CID130411645
Molecular FormulaC20H16F5N3O
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol
SMILESOC(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H16F5N3O/c21-15-3-1-2-14(18(15)22)19(29)26-12-6-8-13(9-7-12)28-16(11-4-5-11)10-17(27-28)20(23,24)25/h1-3,6-11,19,26,29H,4-5H2
InChIKeySBMAPVOEXLFMHP-UHFFFAOYSA-N
XLogP5.15
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol?
The IUPAC name of [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol (CID 130411645) is [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol.
What is the SMILES notation for [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol?
The canonical SMILES for [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol is OC(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1cccc(F)c1F.
What is the InChIKey of [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol?
The InChIKey is SBMAPVOEXLFMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O/c21-15-3-1-2-14(18(15)22)19(29)26-12-6-8-13(9-7-12)28-16(11-4-5-11)10-17(27-28)20(23,24)25/h1-3,6-11,19,26,29H,4-5H2.
What are the key properties of [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol?
[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol has a molecular weight of 409.36 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(2,3-difluorophenyl)methanol is sourced from PubChem (CID 130411645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).