2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile

C12H11N5O — CID 164587103

IUPAC2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile
SMILES[H]/N=C/c1cc(C#N)c(O)cc1Nc1cnn(C)c1
InChIInChI=1S/C12H11N5O/c1-17-7-10(6-15-17)16-11-3-12(18)9(5-14)2-8(11)4-13/h2-4,6-7,13,16,18H,1H3/b13-4+
InChIKeyFATWVSRIUOHTHQ-YIXHJXPBSA-N
MW241.25 g/mol
LogP1.74
Rot. Bonds3

About 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile

2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile (PubChem CID 164587103) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile
PubChem CID164587103
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile
SMILES[H]/N=C/c1cc(C#N)c(O)cc1Nc1cnn(C)c1
InChIInChI=1S/C12H11N5O/c1-17-7-10(6-15-17)16-11-3-12(18)9(5-14)2-8(11)4-13/h2-4,6-7,13,16,18H,1H3/b13-4+
InChIKeyFATWVSRIUOHTHQ-YIXHJXPBSA-N
XLogP1.74
TPSA97.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-cyano-N-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164587379
5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
CID 164587020
5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164586613
(5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164587075
(5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
CID 164586997
N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine
CID 155735071
N-(5-bromo-2-methanimidoylphenyl)-1-cyclopropylpyrazol-4-amine
CID 164586611
N-(4-chloro-2-methanimidoyl-5-pyrrolidin-1-ylphenyl)-1-cyclopropylpyrazol-4-amine;methanol
CID 155735057
2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60968717
2-fluoro-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 78916028
4-N-[(3-amino-5-fluorophenyl)methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyridine-2,4-diamine
CID 144519987
3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 102815375

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile?
The IUPAC name of 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile (CID 164587103) is 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile?
The canonical SMILES for 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile is [H]/N=C/c1cc(C#N)c(O)cc1Nc1cnn(C)c1.
What is the InChIKey of 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile?
The InChIKey is FATWVSRIUOHTHQ-YIXHJXPBSA-N. The full InChI is InChI=1S/C12H11N5O/c1-17-7-10(6-15-17)16-11-3-12(18)9(5-14)2-8(11)4-13/h2-4,6-7,13,16,18H,1H3/b13-4+.
What are the key properties of 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile?
2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 164587103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).