5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid

C13H10N4O4 — CID 82589932

IUPAC5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
SMILESN#Cc1c(C(=O)O)nn(-c2ccc(CC(=O)O)cc2)c1N
InChIInChI=1S/C13H10N4O4/c14-6-9-11(13(20)21)16-17(12(9)15)8-3-1-7(2-4-8)5-10(18)19/h1-4H,5,15H2,(H,18,19)(H,20,21)
InChIKeyUYKMSVQMOMVQIZ-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.65
Rot. Bonds4

About 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid

5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid (PubChem CID 82589932) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
PubChem CID82589932
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
SMILESN#Cc1c(C(=O)O)nn(-c2ccc(CC(=O)O)cc2)c1N
InChIInChI=1S/C13H10N4O4/c14-6-9-11(13(20)21)16-17(12(9)15)8-3-1-7(2-4-8)5-10(18)19/h1-4H,5,15H2,(H,18,19)(H,20,21)
InChIKeyUYKMSVQMOMVQIZ-UHFFFAOYSA-N
XLogP0.65
TPSA142.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-(4-bromophenyl)-4-cyanopyrazole-3-carboxylic acid
CID 13426030
5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 14362916
5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid
CID 82589897
5-amino-1-[4-(carboxymethyl)phenyl]pyrazole-3-carboxylic acid
CID 82589311
5-amino-4-cyano-1-methylpyrazole-3-carboxylic acid
CID 82589854
5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid
CID 82589934
2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid
CID 164765583
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
4-[5-[(Z)-2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 6196568
3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile
CID 102825781
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid
CID 22112759

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid (CID 82589932) is 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid is N#Cc1c(C(=O)O)nn(-c2ccc(CC(=O)O)cc2)c1N.
What is the InChIKey of 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid?
The InChIKey is UYKMSVQMOMVQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c14-6-9-11(13(20)21)16-17(12(9)15)8-3-1-7(2-4-8)5-10(18)19/h1-4H,5,15H2,(H,18,19)(H,20,21).
What are the key properties of 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid?
5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid is sourced from PubChem (CID 82589932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).