6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C12H8BrF3N6O — CID 4776096

IUPAC6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C12H8BrF3N6O/c13-7-2-17-10-1-9(20-22(10)4-7)11(23)19-8-3-18-21(5-8)6-12(14,15)16/h1-5H,6H2,(H,19,23)
InChIKeyZQELHIBWWHXXTN-UHFFFAOYSA-N
MW389.14 g/mol
LogP2.50
Rot. Bonds3

About 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4776096) has the molecular formula C12H8BrF3N6O and a molecular weight of 389.14 g/mol. Its IUPAC name is 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4776096
Molecular FormulaC12H8BrF3N6O
Molecular Weight389.14 g/mol
Exact Mass387.99
IUPAC Name6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C12H8BrF3N6O/c13-7-2-17-10-1-9(20-22(10)4-7)11(23)19-8-3-18-21(5-8)6-12(14,15)16/h1-5H,6H2,(H,19,23)
InChIKeyZQELHIBWWHXXTN-UHFFFAOYSA-N
XLogP2.50
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4776096) is 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cnn(CC(F)(F)F)c1)c1cc2ncc(Br)cn2n1.
What is the InChIKey of 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZQELHIBWWHXXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N6O/c13-7-2-17-10-1-9(20-22(10)4-7)11(23)19-8-3-18-21(5-8)6-12(14,15)16/h1-5H,6H2,(H,19,23).
What are the key properties of 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 389.14 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4776096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).