5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H20BrF3N6O — CID 647677

IUPAC5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C20H20BrF3N6O/c1-11-13(10-29(2)28-11)8-25-19(31)15-9-26-30-17(20(22,23)24)7-16(27-18(15)30)12-3-5-14(21)6-4-12/h3-6,9-10,16-17,27H,7-8H2,1-2H3,(H,25,31)
InChIKeyXPUBGXGHRWQPGG-UHFFFAOYSA-N
MW497.32 g/mol
LogP4.28
Rot. Bonds4

About 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 647677) has the molecular formula C20H20BrF3N6O and a molecular weight of 497.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID647677
Molecular FormulaC20H20BrF3N6O
Molecular Weight497.32 g/mol
Exact Mass496.08
IUPAC Name5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C20H20BrF3N6O/c1-11-13(10-29(2)28-11)8-25-19(31)15-9-26-30-17(20(22,23)24)7-16(27-18(15)30)12-3-5-14(21)6-4-12/h3-6,9-10,16-17,27H,7-8H2,1-2H3,(H,25,31)
InChIKeyXPUBGXGHRWQPGG-UHFFFAOYSA-N
XLogP4.28
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 647677) is 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(C)cc1CNC(=O)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F.
What is the InChIKey of 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XPUBGXGHRWQPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N6O/c1-11-13(10-29(2)28-11)8-25-19(31)15-9-26-30-17(20(22,23)24)7-16(27-18(15)30)12-3-5-14(21)6-4-12/h3-6,9-10,16-17,27H,7-8H2,1-2H3,(H,25,31).
What are the key properties of 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 497.32 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 647677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).