2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile

C19H11ClFN5O3 — CID 141257181

IUPAC2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
SMILESCc1cc(C#N)cc2c(=O)oc(-c3cc(OCF)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C19H11ClFN5O3/c1-10-5-11(8-22)6-12-16(10)24-18(29-19(12)27)14-7-15(28-9-21)25-26(14)17-13(20)3-2-4-23-17/h2-7H,9H2,1H3
InChIKeyUIUGMLADKWBONI-UHFFFAOYSA-N
MW411.78 g/mol
LogP3.58
Rot. Bonds4

About 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile

2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile (PubChem CID 141257181) has the molecular formula C19H11ClFN5O3 and a molecular weight of 411.78 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
PubChem CID141257181
Molecular FormulaC19H11ClFN5O3
Molecular Weight411.78 g/mol
Exact Mass411.05
IUPAC Name2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
SMILESCc1cc(C#N)cc2c(=O)oc(-c3cc(OCF)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C19H11ClFN5O3/c1-10-5-11(8-22)6-12-16(10)24-18(29-19(12)27)14-7-15(28-9-21)25-26(14)17-13(20)3-2-4-23-17/h2-7H,9H2,1H3
InChIKeyUIUGMLADKWBONI-UHFFFAOYSA-N
XLogP3.58
TPSA106.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.78
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 21113390
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one
CID 168933126
methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate
CID 168933118
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 59530052
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 151289523
6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one
CID 66854458
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
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one
CID 66854279
5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 69194191
8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
CID 66853885
2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one
CID 167443092
7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one
CID 167443097

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile?
The IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile (CID 141257181) is 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile.
What is the SMILES notation for 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile?
The canonical SMILES for 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile is Cc1cc(C#N)cc2c(=O)oc(-c3cc(OCF)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile?
The InChIKey is UIUGMLADKWBONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN5O3/c1-10-5-11(8-22)6-12-16(10)24-18(29-19(12)27)14-7-15(28-9-21)25-26(14)17-13(20)3-2-4-23-17/h2-7H,9H2,1H3.
What are the key properties of 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile?
2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile has a molecular weight of 411.78 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile is sourced from PubChem (CID 141257181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).