3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one

C24H27ClF4N4O2 — CID 159734730

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(CCCCO)C(=O)Cc1ncn(-c2ccc(F)cc2)c1C(C)C
InChIInChI=1S/C24H27ClF4N4O2/c1-14(2)22-18(30-13-32(22)17-9-7-16(26)8-10-17)12-20(35)19(6-4-5-11-34)33-15(3)21(25)23(31-33)24(27,28)29/h7-10,13-14,19,34H,4-6,11-12H2,1-3H3
InChIKeySLHXPUGSSZVXRR-UHFFFAOYSA-N
MW514.95 g/mol
LogP5.83
Rot. Bonds10

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one (PubChem CID 159734730) has the molecular formula C24H27ClF4N4O2 and a molecular weight of 514.95 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one
PubChem CID159734730
Molecular FormulaC24H27ClF4N4O2
Molecular Weight514.95 g/mol
Exact Mass514.18
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(CCCCO)C(=O)Cc1ncn(-c2ccc(F)cc2)c1C(C)C
InChIInChI=1S/C24H27ClF4N4O2/c1-14(2)22-18(30-13-32(22)17-9-7-16(26)8-10-17)12-20(35)19(6-4-5-11-34)33-15(3)21(25)23(31-33)24(27,28)29/h7-10,13-14,19,34H,4-6,11-12H2,1-3H3
InChIKeySLHXPUGSSZVXRR-UHFFFAOYSA-N
XLogP5.83
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one (CID 159734730) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one is Cc1c(Cl)c(C(F)(F)F)nn1C(CCCCO)C(=O)Cc1ncn(-c2ccc(F)cc2)c1C(C)C.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one?
The InChIKey is SLHXPUGSSZVXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF4N4O2/c1-14(2)22-18(30-13-32(22)17-9-7-16(26)8-10-17)12-20(35)19(6-4-5-11-34)33-15(3)21(25)23(31-33)24(27,28)29/h7-10,13-14,19,34H,4-6,11-12H2,1-3H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one has a molecular weight of 514.95 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylimidazol-4-yl]-7-hydroxyheptan-2-one is sourced from PubChem (CID 159734730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).