2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine

C27H17Cl2F3N4 — CID 19586511

IUPAC2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4ccc(Cl)cc4)cc3-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C27H17Cl2F3N4/c1-16-2-4-17(5-3-16)22-15-25(27(30,31)32)34-26(33-22)36-24(19-8-12-21(29)13-9-19)14-23(35-36)18-6-10-20(28)11-7-18/h2-15H,1H3
InChIKeyFIHSSOVFQHLWBY-UHFFFAOYSA-N
MW525.36 g/mol
LogP8.30
Rot. Bonds4

About 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine

2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 19586511) has the molecular formula C27H17Cl2F3N4 and a molecular weight of 525.36 g/mol. Its IUPAC name is 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID19586511
Molecular FormulaC27H17Cl2F3N4
Molecular Weight525.36 g/mol
Exact Mass524.08
IUPAC Name2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4ccc(Cl)cc4)cc3-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C27H17Cl2F3N4/c1-16-2-4-17(5-3-16)22-15-25(27(30,31)32)34-26(33-22)36-24(19-8-12-21(29)13-9-19)14-23(35-36)18-6-10-20(28)11-7-18/h2-15H,1H3
InChIKeyFIHSSOVFQHLWBY-UHFFFAOYSA-N
XLogP8.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.36
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine (CID 19586511) is 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine is Cc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4ccc(Cl)cc4)cc3-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is FIHSSOVFQHLWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2F3N4/c1-16-2-4-17(5-3-16)22-15-25(27(30,31)32)34-26(33-22)36-24(19-8-12-21(29)13-9-19)14-23(35-36)18-6-10-20(28)11-7-18/h2-15H,1H3.
What are the key properties of 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine?
2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 525.36 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-chlorophenyl)pyrazol-1-yl]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 19586511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).