(5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C27H33F3N4 — CID 142866764

IUPAC(5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC=C(c1cnn2c1N[C@@H](C1=CCCC=C1)CC2C(F)(F)F)N1CCCC1CCC1=CC=CCC1
InChIInChI=1S/C27H33F3N4/c1-19(33-16-8-13-22(33)15-14-20-9-4-2-5-10-20)23-18-31-34-25(27(28,29)30)17-24(32-26(23)34)21-11-6-3-7-12-21/h2,4,6,9,11-12,18,22,24-25,32H,1,3,5,7-8,10,13-17H2/t22?,24-,25?/m1/s1
InChIKeyDEPBUYBLBSRWCZ-KWKWTDQQSA-N
MW470.58 g/mol
LogP6.94
Rot. Bonds6

About (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 142866764) has the molecular formula C27H33F3N4 and a molecular weight of 470.58 g/mol. Its IUPAC name is (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID142866764
Molecular FormulaC27H33F3N4
Molecular Weight470.58 g/mol
Exact Mass470.27
IUPAC Name(5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC=C(c1cnn2c1N[C@@H](C1=CCCC=C1)CC2C(F)(F)F)N1CCCC1CCC1=CC=CCC1
InChIInChI=1S/C27H33F3N4/c1-19(33-16-8-13-22(33)15-14-20-9-4-2-5-10-20)23-18-31-34-25(27(28,29)30)17-24(32-26(23)34)21-11-6-3-7-12-21/h2,4,6,9,11-12,18,22,24-25,32H,1,3,5,7-8,10,13-17H2/t22?,24-,25?/m1/s1
InChIKeyDEPBUYBLBSRWCZ-KWKWTDQQSA-N
XLogP6.94
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
CID 142866690
1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
CID 142866691

Frequently Asked Questions

What is the IUPAC name of (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 142866764) is (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is C=C(c1cnn2c1N[C@@H](C1=CCCC=C1)CC2C(F)(F)F)N1CCCC1CCC1=CC=CCC1.
What is the InChIKey of (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is DEPBUYBLBSRWCZ-KWKWTDQQSA-N. The full InChI is InChI=1S/C27H33F3N4/c1-19(33-16-8-13-22(33)15-14-20-9-4-2-5-10-20)23-18-31-34-25(27(28,29)30)17-24(32-26(23)34)21-11-6-3-7-12-21/h2,4,6,9,11-12,18,22,24-25,32H,1,3,5,7-8,10,13-17H2/t22?,24-,25?/m1/s1.
What are the key properties of (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 470.58 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142866764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).