3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H22BrF3N6O2 — CID 2884407

IUPAC3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(NC(=O)c2nn3c(c2Br)NC(c2ccccc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22BrF3N6O2/c1-14-20(24(37)35(33(14)2)16-11-7-4-8-12-16)31-23(36)21-19(26)22-30-17(15-9-5-3-6-10-15)13-18(25(27,28)29)34(22)32-21/h3-12,17-18,30H,13H2,1-2H3,(H,31,36)
InChIKeyODTMPMXOQIHZTE-UHFFFAOYSA-N
MW575.39 g/mol
LogP5.36
Rot. Bonds4

About 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2884407) has the molecular formula C25H22BrF3N6O2 and a molecular weight of 575.39 g/mol. Its IUPAC name is 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2884407
Molecular FormulaC25H22BrF3N6O2
Molecular Weight575.39 g/mol
Exact Mass574.09
IUPAC Name3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1c(NC(=O)c2nn3c(c2Br)NC(c2ccccc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22BrF3N6O2/c1-14-20(24(37)35(33(14)2)16-11-7-4-8-12-16)31-23(36)21-19(26)22-30-17(15-9-5-3-6-10-15)13-18(25(27,28)29)34(22)32-21/h3-12,17-18,30H,13H2,1-2H3,(H,31,36)
InChIKeyODTMPMXOQIHZTE-UHFFFAOYSA-N
XLogP5.36
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.39
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2884407) is 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1c(NC(=O)c2nn3c(c2Br)NC(c2ccccc2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ODTMPMXOQIHZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N6O2/c1-14-20(24(37)35(33(14)2)16-11-7-4-8-12-16)31-23(36)21-19(26)22-30-17(15-9-5-3-6-10-15)13-18(25(27,28)29)34(22)32-21/h3-12,17-18,30H,13H2,1-2H3,(H,31,36).
What are the key properties of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 575.39 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2884407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).