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

C13H13N5O — CID 118669551

IUPAC3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
SMILESCN1CC(c2[nH]nc(N)c2C#N)Oc2ccccc21
InChIInChI=1S/C13H13N5O/c1-18-7-11(12-8(6-14)13(15)17-16-12)19-10-5-3-2-4-9(10)18/h2-5,11H,7H2,1H3,(H3,15,16,17)
InChIKeyMAIASOQJDVETLC-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.43
Rot. Bonds1

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

3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 118669551) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
PubChem CID118669551
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
SMILESCN1CC(c2[nH]nc(N)c2C#N)Oc2ccccc21
InChIInChI=1S/C13H13N5O/c1-18-7-11(12-8(6-14)13(15)17-16-12)19-10-5-3-2-4-9(10)18/h2-5,11H,7H2,1H3,(H3,15,16,17)
InChIKeyMAIASOQJDVETLC-UHFFFAOYSA-N
XLogP1.43
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.43
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
3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
CID 118669575
5-Amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-methylpyrazole-4-carbonitrile
CID 144997786
5-amino-3-(2-ethoxyanilino)-1H-pyrazole-4-carbonitrile
CID 11447892
5-[1-(4-ethoxyphenyl)piperidin-4-yl]-1H-pyrazol-3-amine
CID 118020528
5-amino-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[(3R)-piperidin-3-yl]pyrazole-4-carbonitrile
CID 118669555
tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 118669591
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
5-(2,3-Dihydro-1,4-benzoxazin-4-ylmethyl)-1-(4-methylphenyl)pyrazol-3-amine
CID 42599991
3-[[1-(2-Methoxyphenyl)pyrrolidin-3-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 53558870
3-[(4-Ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 71898845
3-[2-(2-Aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 80515821

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile (CID 118669551) is 3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile is CN1CC(c2[nH]nc(N)c2C#N)Oc2ccccc21.
What is the InChIKey of 3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is MAIASOQJDVETLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-18-7-11(12-8(6-14)13(15)17-16-12)19-10-5-3-2-4-9(10)18/h2-5,11H,7H2,1H3,(H3,15,16,17).
What are the key properties of 3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 118669551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).