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

C13H12FN5O — CID 118669567

IUPAC3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
SMILESCN1CC(c2[nH]nc(N)c2C#N)Oc2ccc(F)cc21
InChIInChI=1S/C13H12FN5O/c1-19-6-11(12-8(5-15)13(16)18-17-12)20-10-3-2-7(14)4-9(10)19/h2-4,11H,6H2,1H3,(H3,16,17,18)
InChIKeyQOSRUQNCCWYYJL-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.57
Rot. Bonds1

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

3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 118669567) has the molecular formula C13H12FN5O and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
PubChem CID118669567
Molecular FormulaC13H12FN5O
Molecular Weight273.27 g/mol
Exact Mass273.10
IUPAC Name3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
SMILESCN1CC(c2[nH]nc(N)c2C#N)Oc2ccc(F)cc21
InChIInChI=1S/C13H12FN5O/c1-19-6-11(12-8(5-15)13(16)18-17-12)20-10-3-2-7(14)4-9(10)19/h2-4,11H,6H2,1H3,(H3,16,17,18)
InChIKeyQOSRUQNCCWYYJL-UHFFFAOYSA-N
XLogP1.57
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

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-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
CID 118669575
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
1-[3-(6-Fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 172394193
5-[(6-Fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine
CID 42599995
5-[(5-fluoro-2-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
CID 117038636
5-Amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile
CID 144997786
5-[1-(4-ethoxyphenyl)piperidin-4-yl]-1H-pyrazol-3-amine
CID 118020528
3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
CID 118669551
5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile
CID 118669555
5-Amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile;tert-butyl pyrrolidine-1-carboxylate
CID 144997785
N-[4-cyano-5-(cyanomethyl)-1H-pyrazol-3-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 84320075

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile (CID 118669567) is 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile is CN1CC(c2[nH]nc(N)c2C#N)Oc2ccc(F)cc21.
What is the InChIKey of 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is QOSRUQNCCWYYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O/c1-19-6-11(12-8(5-15)13(16)18-17-12)20-10-3-2-7(14)4-9(10)19/h2-4,11H,6H2,1H3,(H3,16,17,18).
What are the key properties of 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 273.27 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 118669567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).