5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile

C17H18N6O — CID 25051244

IUPAC5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(C#N)c(NC3CCOCC3)c2)c(N)c1C#N
InChIInChI=1S/C17H18N6O/c1-11-15(10-19)17(20)23(22-11)14-3-2-12(9-18)16(8-14)21-13-4-6-24-7-5-13/h2-3,8,13,21H,4-7,20H2,1H3
InChIKeyMNGYTQDTJGGTKV-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.10
Rot. Bonds3

About 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile

5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile (PubChem CID 25051244) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile
PubChem CID25051244
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(C#N)c(NC3CCOCC3)c2)c(N)c1C#N
InChIInChI=1S/C17H18N6O/c1-11-15(10-19)17(20)23(22-11)14-3-2-12(9-18)16(8-14)21-13-4-6-24-7-5-13/h2-3,8,13,21H,4-7,20H2,1H3
InChIKeyMNGYTQDTJGGTKV-UHFFFAOYSA-N
XLogP2.10
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile (CID 25051244) is 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile is Cc1nn(-c2ccc(C#N)c(NC3CCOCC3)c2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile?
The InChIKey is MNGYTQDTJGGTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-11-15(10-19)17(20)23(22-11)14-3-2-12(9-18)16(8-14)21-13-4-6-24-7-5-13/h2-3,8,13,21H,4-7,20H2,1H3.
What are the key properties of 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile?
5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 25051244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).