2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid

C15H13ClF3N3O3 — CID 68892316

IUPAC2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H13ClF3N3O3/c16-11-2-7-1-8(3-12(23)24)14(25)22(6-15(17,18)19)5-10(7)9-4-20-21-13(9)11/h2,4,8H,1,3,5-6H2,(H,20,21)(H,23,24)
InChIKeyCDMSEVFXYQUTEW-UHFFFAOYSA-N
MW375.73 g/mol
LogP2.75
Rot. Bonds3

About 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid

2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (PubChem CID 68892316) has the molecular formula C15H13ClF3N3O3 and a molecular weight of 375.73 g/mol. Its IUPAC name is 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
PubChem CID68892316
Molecular FormulaC15H13ClF3N3O3
Molecular Weight375.73 g/mol
Exact Mass375.06
IUPAC Name2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H13ClF3N3O3/c16-11-2-7-1-8(3-12(23)24)14(25)22(6-15(17,18)19)5-10(7)9-4-20-21-13(9)11/h2,4,8H,1,3,5-6H2,(H,20,21)(H,23,24)
InChIKeyCDMSEVFXYQUTEW-UHFFFAOYSA-N
XLogP2.75
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.73
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The IUPAC name of 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (CID 68892316) is 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid is O=C(O)CC1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The InChIKey is CDMSEVFXYQUTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O3/c16-11-2-7-1-8(3-12(23)24)14(25)22(6-15(17,18)19)5-10(7)9-4-20-21-13(9)11/h2,4,8H,1,3,5-6H2,(H,20,21)(H,23,24).
What are the key properties of 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid has a molecular weight of 375.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid is sourced from PubChem (CID 68892316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).