2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C26H20ClF7N2O2 — CID 118431950

IUPAC2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCOc1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c(F)c2)c1
InChIInChI=1S/C26H20ClF7N2O2/c1-2-38-17-7-5-6-15(12-17)16-10-11-18(20(28)13-16)22-14-23(24(37,25(29,30)31)26(32,33)34)35-36(22)21-9-4-3-8-19(21)27/h3-13,22,37H,2,14H2,1H3
InChIKeyVXNCBMBXLRIPJY-UHFFFAOYSA-N
MW560.90 g/mol
LogP7.71
Rot. Bonds6

About 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431950) has the molecular formula C26H20ClF7N2O2 and a molecular weight of 560.90 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431950
Molecular FormulaC26H20ClF7N2O2
Molecular Weight560.90 g/mol
Exact Mass560.11
IUPAC Name2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCOc1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c(F)c2)c1
InChIInChI=1S/C26H20ClF7N2O2/c1-2-38-17-7-5-6-15(12-17)16-10-11-18(20(28)13-16)22-14-23(24(37,25(29,30)31)26(32,33)34)35-36(22)21-9-4-3-8-19(21)27/h3-13,22,37H,2,14H2,1H3
InChIKeyVXNCBMBXLRIPJY-UHFFFAOYSA-N
XLogP7.71
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431950) is 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCOc1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c(F)c2)c1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is VXNCBMBXLRIPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF7N2O2/c1-2-38-17-7-5-6-15(12-17)16-10-11-18(20(28)13-16)22-14-23(24(37,25(29,30)31)26(32,33)34)35-36(22)21-9-4-3-8-19(21)27/h3-13,22,37H,2,14H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 560.90 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-3-[4-(3-ethoxyphenyl)-2-fluorophenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).