5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile

C12H9N5O — CID 108775312

IUPAC5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1Nc1nc2ccccc2o1
InChIInChI=1S/C12H9N5O/c1-17-11(8(6-13)7-14-17)16-12-15-9-4-2-3-5-10(9)18-12/h2-5,7H,1H3,(H,15,16)
InChIKeyVZSHXMFRJJYICP-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.18
Rot. Bonds2

About 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile

5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile (PubChem CID 108775312) has the molecular formula C12H9N5O and a molecular weight of 239.24 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile
PubChem CID108775312
Molecular FormulaC12H9N5O
Molecular Weight239.24 g/mol
Exact Mass239.08
IUPAC Name5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1Nc1nc2ccccc2o1
InChIInChI=1S/C12H9N5O/c1-17-11(8(6-13)7-14-17)16-12-15-9-4-2-3-5-10(9)18-12/h2-5,7H,1H3,(H,15,16)
InChIKeyVZSHXMFRJJYICP-UHFFFAOYSA-N
XLogP2.18
TPSA79.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile
CID 71527366
N-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-1,3-benzoxazol-2-amine
CID 128992031
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-1,3-benzoxazol-2-amine
CID 47053661
2-(1,3-benzoxazol-2-ylamino)-1-methylquinazolin-4-one
CID 920400
1-methyl-5-phenylpyrazole-4-carbonitrile
CID 139271334
4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile
CID 108776497
N-(4-cyano-1-methylpyrazol-5-yl)-6-methylpyridine-2-carboxamide
CID 110472162
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine
CID 79106270
N-but-1-ynyl-1,3-benzoxazol-2-amine
CID 18995591
1-methyl-5-[(6-methylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile
CID 108775308
2-(4-bromo-1-methylpyrazol-5-yl)-1,3-benzoxazole
CID 17325385

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile (CID 108775312) is 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile is Cn1ncc(C#N)c1Nc1nc2ccccc2o1.
What is the InChIKey of 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile?
The InChIKey is VZSHXMFRJJYICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O/c1-17-11(8(6-13)7-14-17)16-12-15-9-4-2-3-5-10(9)18-12/h2-5,7H,1H3,(H,15,16).
What are the key properties of 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile?
5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile has a molecular weight of 239.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 108775312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).