5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile

C18H22N6O — CID 118669555

IUPAC5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile
SMILESCN1CC(c2nn([C@@H]3CCCNC3)c(N)c2C#N)Oc2ccccc21
InChIInChI=1S/C18H22N6O/c1-23-11-16(25-15-7-3-2-6-14(15)23)17-13(9-19)18(20)24(22-17)12-5-4-8-21-10-12/h2-3,6-7,12,16,21H,4-5,8,10-11,20H2,1H3/t12-,16?/m1/s1
InChIKeyOOEPIMHZSCLNLK-ZGTOLYCTSA-N
MW338.42 g/mol
LogP1.83
Rot. Bonds2

About 5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile

5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile (PubChem CID 118669555) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile
PubChem CID118669555
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile
SMILESCN1CC(c2nn([C@@H]3CCCNC3)c(N)c2C#N)Oc2ccccc21
InChIInChI=1S/C18H22N6O/c1-23-11-16(25-15-7-3-2-6-14(15)23)17-13(9-19)18(20)24(22-17)12-5-4-8-21-10-12/h2-3,6-7,12,16,21H,4-5,8,10-11,20H2,1H3/t12-,16?/m1/s1
InChIKeyOOEPIMHZSCLNLK-ZGTOLYCTSA-N
XLogP1.83
TPSA92.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 51104762
N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-3-amine
CID 53545604
5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669545
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
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-(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-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile (CID 118669555) is 5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile is CN1CC(c2nn([C@@H]3CCCNC3)c(N)c2C#N)Oc2ccccc21.
What is the InChIKey of 5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile?
The InChIKey is OOEPIMHZSCLNLK-ZGTOLYCTSA-N. The full InChI is InChI=1S/C18H22N6O/c1-23-11-16(25-15-7-3-2-6-14(15)23)17-13(9-19)18(20)24(22-17)12-5-4-8-21-10-12/h2-3,6-7,12,16,21H,4-5,8,10-11,20H2,1H3/t12-,16?/m1/s1.
What are the key properties of 5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile?
5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile has a molecular weight of 338.42 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 118669555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).