[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone

C23H17BrF3N5O3 — CID 1043228

IUPAC[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Br)CC1
InChIInChI=1S/C23H17BrF3N5O3/c24-18-19(22(34)31-10-8-30(9-11-31)21(33)14-5-2-1-3-6-14)29-32-17(23(25,26)27)13-15(28-20(18)32)16-7-4-12-35-16/h1-7,12-13H,8-11H2
InChIKeyCUMNVZZYZWYMCG-UHFFFAOYSA-N
MW548.32 g/mol
LogP4.37
Rot. Bonds3

About [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone

[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 1043228) has the molecular formula C23H17BrF3N5O3 and a molecular weight of 548.32 g/mol. Its IUPAC name is [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
PubChem CID1043228
Molecular FormulaC23H17BrF3N5O3
Molecular Weight548.32 g/mol
Exact Mass547.05
IUPAC Name[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Br)CC1
InChIInChI=1S/C23H17BrF3N5O3/c24-18-19(22(34)31-10-8-30(9-11-31)21(33)14-5-2-1-3-6-14)29-32-17(23(25,26)27)13-15(28-20(18)32)16-7-4-12-35-16/h1-7,12-13H,8-11H2
InChIKeyCUMNVZZYZWYMCG-UHFFFAOYSA-N
XLogP4.37
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone (CID 1043228) is [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Br)CC1.
What is the InChIKey of [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is CUMNVZZYZWYMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N5O3/c24-18-19(22(34)31-10-8-30(9-11-31)21(33)14-5-2-1-3-6-14)29-32-17(23(25,26)27)13-15(28-20(18)32)16-7-4-12-35-16/h1-7,12-13H,8-11H2.
What are the key properties of [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?
[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 548.32 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 1043228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).