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

C23H17ClF6N4O2 — CID 118432093

IUPAC2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCOc1ncc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cn1
InChIInChI=1S/C23H17ClF6N4O2/c1-36-20-31-11-15(12-32-20)13-6-8-14(9-7-13)18-10-19(21(35,22(25,26)27)23(28,29)30)33-34(18)17-5-3-2-4-16(17)24/h2-9,11-12,18,35H,10H2,1H3
InChIKeyMYSHHPSYKMSVCR-UHFFFAOYSA-N
MW530.86 g/mol
LogP5.97
Rot. Bonds5

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

2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118432093) has the molecular formula C23H17ClF6N4O2 and a molecular weight of 530.86 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118432093
Molecular FormulaC23H17ClF6N4O2
Molecular Weight530.86 g/mol
Exact Mass530.09
IUPAC Name2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCOc1ncc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cn1
InChIInChI=1S/C23H17ClF6N4O2/c1-36-20-31-11-15(12-32-20)13-6-8-14(9-7-13)18-10-19(21(35,22(25,26)27)23(28,29)30)33-34(18)17-5-3-2-4-16(17)24/h2-9,11-12,18,35H,10H2,1H3
InChIKeyMYSHHPSYKMSVCR-UHFFFAOYSA-N
XLogP5.97
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-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-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118432093) is 2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-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-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is COc1ncc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cn1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MYSHHPSYKMSVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6N4O2/c1-36-20-31-11-15(12-32-20)13-6-8-14(9-7-13)18-10-19(21(35,22(25,26)27)23(28,29)30)33-34(18)17-5-3-2-4-16(17)24/h2-9,11-12,18,35H,10H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 530.86 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-3-[4-(2-methoxypyrimidin-5-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118432093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).