3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid

C12H12N4O3 — CID 117404430

IUPAC3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCN(C(N)=O)c1ccccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H12N4O3/c1-16(12(13)19)10-5-3-2-4-7(10)8-6-9(11(17)18)15-14-8/h2-6H,1H3,(H2,13,19)(H,14,15)(H,17,18)
InChIKeyPGPYOFJLOHEGMZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.29
Rot. Bonds3

About 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid

3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117404430) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117404430
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCN(C(N)=O)c1ccccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H12N4O3/c1-16(12(13)19)10-5-3-2-4-7(10)8-6-9(11(17)18)15-14-8/h2-6H,1H3,(H2,13,19)(H,14,15)(H,17,18)
InChIKeyPGPYOFJLOHEGMZ-UHFFFAOYSA-N
XLogP1.29
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-amino-1H-pyrazol-5-yl)phenyl]-1-methylurea
CID 117334161
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825
3-[2-(1-methoxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111272
3-[2-(2-hydroxy-2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111275
3-(2,3-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 83395870
3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid
CID 117362233
3-[2-(2-fluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117373132
3-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117395889
3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117399111
3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 156565673
3-(2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336070
3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 175702087

Frequently Asked Questions

What is the IUPAC name of 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid (CID 117404430) is 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid is CN(C(N)=O)c1ccccc1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is PGPYOFJLOHEGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-16(12(13)19)10-5-3-2-4-7(10)8-6-9(11(17)18)15-14-8/h2-6H,1H3,(H2,13,19)(H,14,15)(H,17,18).
What are the key properties of 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid?
3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117404430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).