5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid

C16H16N4O4 — CID 71106302

IUPAC5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1C#N
InChIInChI=1S/C16H16N4O4/c1-16(2,3)12-11(7-17)13(18)20(19-12)10-5-8(14(21)22)4-9(6-10)15(23)24/h4-6H,18H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyCQDHPKOTOBJKGO-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.02
Rot. Bonds3

About 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid

5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 71106302) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID71106302
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1C#N
InChIInChI=1S/C16H16N4O4/c1-16(2,3)12-11(7-17)13(18)20(19-12)10-5-8(14(21)22)4-9(6-10)15(23)24/h4-6H,18H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyCQDHPKOTOBJKGO-UHFFFAOYSA-N
XLogP2.02
TPSA142.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid (CID 71106302) is 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid is CC(C)(C)c1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1C#N.
What is the InChIKey of 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is CQDHPKOTOBJKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-16(2,3)12-11(7-17)13(18)20(19-12)10-5-8(14(21)22)4-9(6-10)15(23)24/h4-6H,18H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 71106302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).