1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid

C14H9N5O3 — CID 168544113

IUPAC1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESN#CC(C#N)=CNc1cccc(N2N=C(C(=O)O)CC2=O)c1
InChIInChI=1S/C14H9N5O3/c15-6-9(7-16)8-17-10-2-1-3-11(4-10)19-13(20)5-12(18-19)14(21)22/h1-4,8,17H,5H2,(H,21,22)
InChIKeyXZURTFZYDUWROH-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.21
Rot. Bonds4

About 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid

1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid (PubChem CID 168544113) has the molecular formula C14H9N5O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
PubChem CID168544113
Molecular FormulaC14H9N5O3
Molecular Weight295.26 g/mol
Exact Mass295.07
IUPAC Name1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESN#CC(C#N)=CNc1cccc(N2N=C(C(=O)O)CC2=O)c1
InChIInChI=1S/C14H9N5O3/c15-6-9(7-16)8-17-10-2-1-3-11(4-10)19-13(20)5-12(18-19)14(21)22/h1-4,8,17H,5H2,(H,21,22)
InChIKeyXZURTFZYDUWROH-UHFFFAOYSA-N
XLogP1.21
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxyphenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
CID 83889206
1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 169372239
2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile
CID 168542139
1-(3-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 54978174
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]acetamide
CID 820347
1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 168649143
2-[(3-tert-butylanilino)methylidene]propanedinitrile
CID 168541424
2-[(3-benzylanilino)methylidene]propanedinitrile
CID 168541815
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)formamide
CID 131880242
4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168542960
2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544486

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid (CID 168544113) is 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid is N#CC(C#N)=CNc1cccc(N2N=C(C(=O)O)CC2=O)c1.
What is the InChIKey of 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The InChIKey is XZURTFZYDUWROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O3/c15-6-9(7-16)8-17-10-2-1-3-11(4-10)19-13(20)5-12(18-19)14(21)22/h1-4,8,17H,5H2,(H,21,22).
What are the key properties of 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 168544113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).