sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate

C12H7N4NaO4 — CID 59235576

IUPACsodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate
SMILESN#Cc1cnn(-c2cc(C(=O)[O-])cc(C(=O)O)c2)c1N.[Na+]
InChIInChI=1S/C12H8N4O4.Na/c13-4-8-5-15-16(10(8)14)9-2-6(11(17)18)1-7(3-9)12(19)20;/h1-3,5H,14H2,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyLRBVPFYYCJMBPX-UHFFFAOYSA-M
MW294.20 g/mol
LogP-3.61
Rot. Bonds3

About sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate

sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate (PubChem CID 59235576) has the molecular formula C12H7N4NaO4 and a molecular weight of 294.20 g/mol. Its IUPAC name is sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate.

Molecular Properties

Compound Namesodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate
PubChem CID59235576
Molecular FormulaC12H7N4NaO4
Molecular Weight294.20 g/mol
Exact Mass294.04
IUPAC Namesodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate
SMILESN#Cc1cnn(-c2cc(C(=O)[O-])cc(C(=O)O)c2)c1N.[Na+]
InChIInChI=1S/C12H8N4O4.Na/c13-4-8-5-15-16(10(8)14)9-2-6(11(17)18)1-7(3-9)12(19)20;/h1-3,5H,14H2,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyLRBVPFYYCJMBPX-UHFFFAOYSA-M
XLogP-3.61
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 5-3.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate?
The IUPAC name of sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate (CID 59235576) is sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate.
What is the SMILES notation for sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate?
The canonical SMILES for sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate is N#Cc1cnn(-c2cc(C(=O)[O-])cc(C(=O)O)c2)c1N.[Na+].
What is the InChIKey of sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate?
The InChIKey is LRBVPFYYCJMBPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8N4O4.Na/c13-4-8-5-15-16(10(8)14)9-2-6(11(17)18)1-7(3-9)12(19)20;/h1-3,5H,14H2,(H,17,18)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate?
sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate has a molecular weight of 294.20 g/mol, XLogP of -3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate is sourced from PubChem (CID 59235576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).