3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile

C13H11F2N5O — CID 118669575

IUPAC3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
SMILESCN1CC(c2[nH]nc(N)c2C#N)Oc2cc(F)c(F)cc21
InChIInChI=1S/C13H11F2N5O/c1-20-5-11(12-6(4-16)13(17)19-18-12)21-10-3-8(15)7(14)2-9(10)20/h2-3,11H,5H2,1H3,(H3,17,18,19)
InChIKeyJOAHVRZWCBKKTJ-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.71
Rot. Bonds1

About 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile

3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 118669575) has the molecular formula C13H11F2N5O and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
PubChem CID118669575
Molecular FormulaC13H11F2N5O
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
SMILESCN1CC(c2[nH]nc(N)c2C#N)Oc2cc(F)c(F)cc21
InChIInChI=1S/C13H11F2N5O/c1-20-5-11(12-6(4-16)13(17)19-18-12)21-10-3-8(15)7(14)2-9(10)20/h2-3,11H,5H2,1H3,(H3,17,18,19)
InChIKeyJOAHVRZWCBKKTJ-UHFFFAOYSA-N
XLogP1.71
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
CID 118669567
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
5-Amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile
CID 144997786
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
5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine
CID 117215878
5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1H-pyrazol-3-amine
CID 117332614
5-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-1H-pyrazol-3-amine
CID 117332615
5-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1H-pyrazol-3-amine
CID 165681813

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile (CID 118669575) is 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile is CN1CC(c2[nH]nc(N)c2C#N)Oc2cc(F)c(F)cc21.
What is the InChIKey of 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is JOAHVRZWCBKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O/c1-20-5-11(12-6(4-16)13(17)19-18-12)21-10-3-8(15)7(14)2-9(10)20/h2-3,11H,5H2,1H3,(H3,17,18,19).
What are the key properties of 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 291.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 118669575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).