3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C19H12BrF3N4 — CID 17174880

IUPAC3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)F)cc(-c3ccncc3)nc2c1-c1cccc(Br)c1
InChIInChI=1S/C19H12BrF3N4/c1-11-17(13-3-2-4-14(20)9-13)18-25-15(12-5-7-24-8-6-12)10-16(19(21,22)23)27(18)26-11/h2-10H,1H3
InChIKeyCJMOCAWRZJKTDI-UHFFFAOYSA-N
MW433.23 g/mol
LogP5.55
Rot. Bonds2

About 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 17174880) has the molecular formula C19H12BrF3N4 and a molecular weight of 433.23 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID17174880
Molecular FormulaC19H12BrF3N4
Molecular Weight433.23 g/mol
Exact Mass432.02
IUPAC Name3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)F)cc(-c3ccncc3)nc2c1-c1cccc(Br)c1
InChIInChI=1S/C19H12BrF3N4/c1-11-17(13-3-2-4-14(20)9-13)18-25-15(12-5-7-24-8-6-12)10-16(19(21,22)23)27(18)26-11/h2-10H,1H3
InChIKeyCJMOCAWRZJKTDI-UHFFFAOYSA-N
XLogP5.55
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.23
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 17174880) is 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1nn2c(C(F)(F)F)cc(-c3ccncc3)nc2c1-c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is CJMOCAWRZJKTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N4/c1-11-17(13-3-2-4-14(20)9-13)18-25-15(12-5-7-24-8-6-12)10-16(19(21,22)23)27(18)26-11/h2-10H,1H3.
What are the key properties of 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 433.23 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 17174880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).