3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid

C15H10N8O2 — CID 59235556

IUPAC3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid
SMILESN#Cc1cnn(-c2cc(C(=O)O)cc(-n3ncc(C#N)c3N)c2)c1N
InChIInChI=1S/C15H10N8O2/c16-4-9-6-20-22(13(9)18)11-1-8(15(24)25)2-12(3-11)23-14(19)10(5-17)7-21-23/h1-3,6-7H,18-19H2,(H,24,25)
InChIKeyCENAAGOPXUPMQR-UHFFFAOYSA-N
MW334.30 g/mol
LogP0.66
Rot. Bonds3

About 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid

3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid (PubChem CID 59235556) has the molecular formula C15H10N8O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid
PubChem CID59235556
Molecular FormulaC15H10N8O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid
SMILESN#Cc1cnn(-c2cc(C(=O)O)cc(-n3ncc(C#N)c3N)c2)c1N
InChIInChI=1S/C15H10N8O2/c16-4-9-6-20-22(13(9)18)11-1-8(15(24)25)2-12(3-11)23-14(19)10(5-17)7-21-23/h1-3,6-7H,18-19H2,(H,24,25)
InChIKeyCENAAGOPXUPMQR-UHFFFAOYSA-N
XLogP0.66
TPSA172.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid?
The IUPAC name of 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid (CID 59235556) is 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid?
The canonical SMILES for 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid is N#Cc1cnn(-c2cc(C(=O)O)cc(-n3ncc(C#N)c3N)c2)c1N.
What is the InChIKey of 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid?
The InChIKey is CENAAGOPXUPMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N8O2/c16-4-9-6-20-22(13(9)18)11-1-8(15(24)25)2-12(3-11)23-14(19)10(5-17)7-21-23/h1-3,6-7H,18-19H2,(H,24,25).
What are the key properties of 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid?
3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid has a molecular weight of 334.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid is sourced from PubChem (CID 59235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).