7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C18H9N7O2 — CID 168609279

IUPAC7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESN#CC(C#N)=C(C#N)Nc1cccc(-c2ccnc3cc(C(=O)O)nn23)c1
InChIInChI=1S/C18H9N7O2/c19-8-12(9-20)15(10-21)23-13-3-1-2-11(6-13)16-4-5-22-17-7-14(18(26)27)24-25(16)17/h1-7,23H,(H,26,27)
InChIKeyPCDNHFXAFIVFDQ-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.33
Rot. Bonds4

About 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 168609279) has the molecular formula C18H9N7O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID168609279
Molecular FormulaC18H9N7O2
Molecular Weight355.32 g/mol
Exact Mass355.08
IUPAC Name7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESN#CC(C#N)=C(C#N)Nc1cccc(-c2ccnc3cc(C(=O)O)nn23)c1
InChIInChI=1S/C18H9N7O2/c19-8-12(9-20)15(10-21)23-13-3-1-2-11(6-13)16-4-5-22-17-7-14(18(26)27)24-25(16)17/h1-7,23H,(H,26,27)
InChIKeyPCDNHFXAFIVFDQ-UHFFFAOYSA-N
XLogP2.33
TPSA150.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 168539593
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 58970141
2-cyano-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide
CID 168523396
7-[3-(2,3-dihydroxypropylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 168595331
N-(4-acetamidophenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 163264403
3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
CID 167035775
3-cyano-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide
CID 58970133
methyl 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 167400639
7-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200521
2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607188
7-(1-ethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200540
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 168609279) is 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is N#CC(C#N)=C(C#N)Nc1cccc(-c2ccnc3cc(C(=O)O)nn23)c1.
What is the InChIKey of 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is PCDNHFXAFIVFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N7O2/c19-8-12(9-20)15(10-21)23-13-3-1-2-11(6-13)16-4-5-22-17-7-14(18(26)27)24-25(16)17/h1-7,23H,(H,26,27).
What are the key properties of 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 355.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 168609279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).