4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid

C14H13N5O2 — CID 59477537

IUPAC4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid
SMILESCN(C)/C=N/c1nn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C14H13N5O2/c1-18(2)9-16-13-11(7-15)8-19(17-13)12-5-3-10(4-6-12)14(20)21/h3-6,8-9H,1-2H3,(H,20,21)/b16-9+
InChIKeyOQJFPJBOHFFDKO-CXUHLZMHSA-N
MW283.29 g/mol
LogP1.66
Rot. Bonds4

About 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid

4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid (PubChem CID 59477537) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid
PubChem CID59477537
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid
SMILESCN(C)/C=N/c1nn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C14H13N5O2/c1-18(2)9-16-13-11(7-15)8-19(17-13)12-5-3-10(4-6-12)14(20)21/h3-6,8-9H,1-2H3,(H,20,21)/b16-9+
InChIKeyOQJFPJBOHFFDKO-CXUHLZMHSA-N
XLogP1.66
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid (CID 59477537) is 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid is CN(C)/C=N/c1nn(-c2ccc(C(=O)O)cc2)cc1C#N.
What is the InChIKey of 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid?
The InChIKey is OQJFPJBOHFFDKO-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-18(2)9-16-13-11(7-15)8-19(17-13)12-5-3-10(4-6-12)14(20)21/h3-6,8-9H,1-2H3,(H,20,21)/b16-9+.
What are the key properties of 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid?
4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid has a molecular weight of 283.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-(dimethylaminomethylideneamino)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59477537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).