3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C23H17F6N3O — CID 126225074

IUPAC3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)Oc1ccc(-c2cc(C(F)(F)F)n3nc(C(F)(F)F)c(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C23H17F6N3O/c1-13(2)33-16-10-8-14(9-11-16)17-12-18(22(24,25)26)32-21(30-17)19(15-6-4-3-5-7-15)20(31-32)23(27,28)29/h3-13H,1-2H3
InChIKeyIAVPIRPYPTUNIQ-UHFFFAOYSA-N
MW465.40 g/mol
LogP6.89
Rot. Bonds4

About 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 126225074) has the molecular formula C23H17F6N3O and a molecular weight of 465.40 g/mol. Its IUPAC name is 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID126225074
Molecular FormulaC23H17F6N3O
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Name3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)Oc1ccc(-c2cc(C(F)(F)F)n3nc(C(F)(F)F)c(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C23H17F6N3O/c1-13(2)33-16-10-8-14(9-11-16)17-12-18(22(24,25)26)32-21(30-17)19(15-6-4-3-5-7-15)20(31-32)23(27,28)29/h3-13H,1-2H3
InChIKeyIAVPIRPYPTUNIQ-UHFFFAOYSA-N
XLogP6.89
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-propan-2-yloxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 90643314
5-(3-methoxyphenyl)-2-methyl-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1288372
5-(4-methoxyphenyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 123855577
2-phenyl-4-(trifluoromethyl)pyrimido[1,2-b]indazole
CID 8003323
5-(4-bromophenyl)-2-(phenoxymethyl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 118986635
5-methyl-3-phenyl-N-[(1R)-1-phenylethyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 34956472
N-[(2R)-butan-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 8741365
2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1255621
3-(3,4-dimethoxyphenyl)-2-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 22332914
propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56689857
3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2842283
3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 17174880

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 126225074) is 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CC(C)Oc1ccc(-c2cc(C(F)(F)F)n3nc(C(F)(F)F)c(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is IAVPIRPYPTUNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O/c1-13(2)33-16-10-8-14(9-11-16)17-12-18(22(24,25)26)32-21(30-17)19(15-6-4-3-5-7-15)20(31-32)23(27,28)29/h3-13H,1-2H3.
What are the key properties of 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 465.40 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(4-propan-2-yloxyphenyl)-2,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 126225074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).