7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one

C19H8ClF3N6O3 — CID 68904480

IUPAC7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
SMILESO=C(c1nc2ccc3cn[nH]c3c2c(=O)o1)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C19H8ClF3N6O3/c20-9-2-1-5-24-16(9)29-11(6-12(28-29)19(21,22)23)15(30)17-26-10-4-3-8-7-25-27-14(8)13(10)18(31)32-17/h1-7H,(H,25,27)
InChIKeyDWJXWQRFQULDPP-UHFFFAOYSA-N
MW460.76 g/mol
LogP3.55
Rot. Bonds3

About 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one

7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one (PubChem CID 68904480) has the molecular formula C19H8ClF3N6O3 and a molecular weight of 460.76 g/mol. Its IUPAC name is 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one.

Molecular Properties

Compound Name7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
PubChem CID68904480
Molecular FormulaC19H8ClF3N6O3
Molecular Weight460.76 g/mol
Exact Mass460.03
IUPAC Name7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
SMILESO=C(c1nc2ccc3cn[nH]c3c2c(=O)o1)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C19H8ClF3N6O3/c20-9-2-1-5-24-16(9)29-11(6-12(28-29)19(21,22)23)15(30)17-26-10-4-3-8-7-25-27-14(8)13(10)18(31)32-17/h1-7H,(H,25,27)
InChIKeyDWJXWQRFQULDPP-UHFFFAOYSA-N
XLogP3.55
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
The IUPAC name of 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one (CID 68904480) is 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one.
What is the SMILES notation for 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
The canonical SMILES for 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one is O=C(c1nc2ccc3cn[nH]c3c2c(=O)o1)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
The InChIKey is DWJXWQRFQULDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8ClF3N6O3/c20-9-2-1-5-24-16(9)29-11(6-12(28-29)19(21,22)23)15(30)17-26-10-4-3-8-7-25-27-14(8)13(10)18(31)32-17/h1-7H,(H,25,27).
What are the key properties of 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one has a molecular weight of 460.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one is sourced from PubChem (CID 68904480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).