[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone

C23H21BrF3N5O3 — CID 135414181

IUPAC[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2nn3c(c2Br)NC(c2ccco2)CC3C(F)(F)F)CC1
InChIInChI=1S/C23H21BrF3N5O3/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/h1-7,12,15,17,28H,8-11,13H2
InChIKeyUDLUEDDRWAQULX-UHFFFAOYSA-N
MW552.35 g/mol
LogP4.50
Rot. Bonds3

About [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone

[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 135414181) has the molecular formula C23H21BrF3N5O3 and a molecular weight of 552.35 g/mol. Its IUPAC name is [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
PubChem CID135414181
Molecular FormulaC23H21BrF3N5O3
Molecular Weight552.35 g/mol
Exact Mass551.08
IUPAC Name[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2nn3c(c2Br)NC(c2ccco2)CC3C(F)(F)F)CC1
InChIInChI=1S/C23H21BrF3N5O3/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/h1-7,12,15,17,28H,8-11,13H2
InChIKeyUDLUEDDRWAQULX-UHFFFAOYSA-N
XLogP4.50
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136748122
[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 3653213
azepan-1-yl-[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3607702
[4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 1127903
(3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 1165239
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(5S,7S)-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 993902
(4-benzhydrylpiperazin-1-yl)-[(5R,7R)-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136748146
[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 136767730
N-tert-butyl-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5172428
(5R,7R)-3-chloro-5-(furan-2-yl)-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772251
[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1165105
[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
CID 3133681

Frequently Asked Questions

What is the IUPAC name of [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone (CID 135414181) is [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(c2Br)NC(c2ccco2)CC3C(F)(F)F)CC1.
What is the InChIKey of [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is UDLUEDDRWAQULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF3N5O3/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/h1-7,12,15,17,28H,8-11,13H2.
What are the key properties of [4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone?
[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 552.35 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 135414181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).