5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile

C14H14FN5O — CID 144997786

IUPAC5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile
SMILESCN1CC(c2nn(C)c(N)c2C#N)Oc2ccc(F)cc21
InChIInChI=1S/C14H14FN5O/c1-19-7-12(13-9(6-16)14(17)20(2)18-13)21-11-4-3-8(15)5-10(11)19/h3-5,12H,7,17H2,1-2H3
InChIKeyHOLMWWOHHUHZTJ-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.58
Rot. Bonds1

About 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile

5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile (PubChem CID 144997786) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile
PubChem CID144997786
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile
SMILESCN1CC(c2nn(C)c(N)c2C#N)Oc2ccc(F)cc21
InChIInChI=1S/C14H14FN5O/c1-19-7-12(13-9(6-16)14(17)20(2)18-13)21-11-4-3-8(15)5-10(11)19/h3-5,12H,7,17H2,1-2H3
InChIKeyHOLMWWOHHUHZTJ-UHFFFAOYSA-N
XLogP1.58
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Amino-1-(4-fluoro-2-propan-2-yloxyphenyl)pyrazole-4-carbonitrile
CID 58110911
tert-butyl (2S)-2-[[5-amino-4-cyano-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669561
3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
CID 118669567
3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
CID 118669575
tert-butyl (2S)-2-[[5-amino-4-cyano-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669606
Tert-butyl 2-[[5-amino-4-cyano-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 141478846
Tert-butyl 2-[[5-amino-4-cyano-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 141478849
(10S)-15-amino-5-fluoro-10-methyl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile
CID 146617952
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39022518
5-[(6-Fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine
CID 42599248
5-[(6-Fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine
CID 42599995
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46604680

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile (CID 144997786) is 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile is CN1CC(c2nn(C)c(N)c2C#N)Oc2ccc(F)cc21.
What is the InChIKey of 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is HOLMWWOHHUHZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c1-19-7-12(13-9(6-16)14(17)20(2)18-13)21-11-4-3-8(15)5-10(11)19/h3-5,12H,7,17H2,1-2H3.
What are the key properties of 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile?
5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 287.30 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 144997786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).