4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile

C18H12N4O — CID 91973364

IUPAC4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile
SMILESCc1[nH]nc(-c2ccccc2)c1-c1cc(C#N)c(C#N)cc1O
InChIInChI=1S/C18H12N4O/c1-11-17(18(22-21-11)12-5-3-2-4-6-12)15-7-13(9-19)14(10-20)8-16(15)23/h2-8,23H,1H3,(H,21,22)
InChIKeyVBAHPXGPGYFSHF-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.50
Rot. Bonds2

About 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile

4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile (PubChem CID 91973364) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile
PubChem CID91973364
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile
SMILESCc1[nH]nc(-c2ccccc2)c1-c1cc(C#N)c(C#N)cc1O
InChIInChI=1S/C18H12N4O/c1-11-17(18(22-21-11)12-5-3-2-4-6-12)15-7-13(9-19)14(10-20)8-16(15)23/h2-8,23H,1H3,(H,21,22)
InChIKeyVBAHPXGPGYFSHF-UHFFFAOYSA-N
XLogP3.50
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenol
CID 135677569
N,N-dimethyl-4-(5-methyl-3-phenyl-1H-pyrazol-4-yl)pyridin-3-amine
CID 141005813
4-chloro-6-(5-methyl-4-phenyl-1H-pyrazol-3-yl)benzene-1,3-diol;methoxymethane
CID 158450650
3-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-1,2-thiazole
CID 135763157
3-methyl-4,6-diphenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 132530624
4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-3-phenyl-1H-pyrazole
CID 22037600
1,3-dimethyl-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzimidazol-2-one
CID 22063821
3-(5-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenol
CID 22953773
2-(4,5-diphenyl-1H-imidazol-2-yl)benzonitrile
CID 139214742
4-ethyl-5-methyl-3-phenyl-1H-pyrazole
CID 118348621
2-methyl-4-phenyl-3-pyridin-2-ylbenzonitrile
CID 156678731
5-ethoxy-3-phenyl-1H-pyrazolo[4,3-b]pyridine-6-carbonitrile
CID 76847130

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile (CID 91973364) is 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile is Cc1[nH]nc(-c2ccccc2)c1-c1cc(C#N)c(C#N)cc1O.
What is the InChIKey of 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile?
The InChIKey is VBAHPXGPGYFSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O/c1-11-17(18(22-21-11)12-5-3-2-4-6-12)15-7-13(9-19)14(10-20)8-16(15)23/h2-8,23H,1H3,(H,21,22).
What are the key properties of 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile?
4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 91973364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).