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

C19H12ClFN6O2 — CID 70986839

IUPAC7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
SMILESCc1cc2cn[nH]c2c2c(=O)oc(-c3cc(CF)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C19H12ClFN6O2/c1-9-5-10-8-23-25-16(10)14-15(9)24-18(29-19(14)28)13-6-11(7-21)26-27(13)17-12(20)3-2-4-22-17/h2-6,8H,7H2,1H3,(H,23,25)
InChIKeyCBTXRFQQOWCOBY-UHFFFAOYSA-N
MW410.80 g/mol
LogP3.74
Rot. Bonds3

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

7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one (PubChem CID 70986839) has the molecular formula C19H12ClFN6O2 and a molecular weight of 410.80 g/mol. Its IUPAC name is 7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)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-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
PubChem CID70986839
Molecular FormulaC19H12ClFN6O2
Molecular Weight410.80 g/mol
Exact Mass410.07
IUPAC Name7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
SMILESCc1cc2cn[nH]c2c2c(=O)oc(-c3cc(CF)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C19H12ClFN6O2/c1-9-5-10-8-23-25-16(10)14-15(9)24-18(29-19(14)28)13-6-11(7-21)26-27(13)17-12(20)3-2-4-22-17/h2-6,8H,7H2,1H3,(H,23,25)
InChIKeyCBTXRFQQOWCOBY-UHFFFAOYSA-N
XLogP3.74
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 53.74
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-(fluoromethyl)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-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one (CID 70986839) is 7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one is Cc1cc2cn[nH]c2c2c(=O)oc(-c3cc(CF)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
The InChIKey is CBTXRFQQOWCOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN6O2/c1-9-5-10-8-23-25-16(10)14-15(9)24-18(29-19(14)28)13-6-11(7-21)26-27(13)17-12(20)3-2-4-22-17/h2-6,8H,7H2,1H3,(H,23,25).
What are the key properties of 7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one?
7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one has a molecular weight of 410.80 g/mol, XLogP of 3.74, 3 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-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one is sourced from PubChem (CID 70986839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).