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

C19H10ClF3N6O2 — CID 167443099

IUPAC7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
SMILESCc1cc2cn[nH]c2c2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C19H10ClF3N6O2/c1-8-5-9-7-25-27-15(9)13-14(8)26-17(31-18(13)30)11-6-12(19(21,22)23)28-29(11)16-10(20)3-2-4-24-16/h2-7H,1H3,(H,25,27)
InChIKeyOQTYMSJROOOFMN-UHFFFAOYSA-N
MW446.78 g/mol
LogP4.29
Rot. Bonds2

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

7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one (PubChem CID 167443099) has the molecular formula C19H10ClF3N6O2 and a molecular weight of 446.78 g/mol. Its IUPAC name is 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one.

Molecular Properties

Compound Name7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
PubChem CID167443099
Molecular FormulaC19H10ClF3N6O2
Molecular Weight446.78 g/mol
Exact Mass446.05
IUPAC Name7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
SMILESCc1cc2cn[nH]c2c2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C19H10ClF3N6O2/c1-8-5-9-7-25-27-15(9)13-14(8)26-17(31-18(13)30)11-6-12(19(21,22)23)28-29(11)16-10(20)3-2-4-24-16/h2-7H,1H3,(H,25,27)
InChIKeyOQTYMSJROOOFMN-UHFFFAOYSA-N
XLogP4.29
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
The IUPAC name of 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one (CID 167443099) is 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one.
What is the SMILES notation for 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
The canonical SMILES for 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one is Cc1cc2cn[nH]c2c2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
The InChIKey is OQTYMSJROOOFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N6O2/c1-8-5-9-7-25-27-15(9)13-14(8)26-17(31-18(13)30)11-6-12(19(21,22)23)28-29(11)16-10(20)3-2-4-24-16/h2-7H,1H3,(H,25,27).
What are the key properties of 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one has a molecular weight of 446.78 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one is sourced from PubChem (CID 167443099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).