3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid

C10H7N5O2 — CID 117329834

IUPAC3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3n[nH]nc3c2)n[nH]1
InChIInChI=1S/C10H7N5O2/c16-10(17)9-4-7(11-12-9)5-1-2-6-8(3-5)14-15-13-6/h1-4H,(H,11,12)(H,16,17)(H,13,14,15)
InChIKeyATSYYSAYZAPZRA-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.05
Rot. Bonds2

About 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid

3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117329834) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117329834
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Name3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3n[nH]nc3c2)n[nH]1
InChIInChI=1S/C10H7N5O2/c16-10(17)9-4-7(11-12-9)5-1-2-6-8(3-5)14-15-13-6/h1-4H,(H,11,12)(H,16,17)(H,13,14,15)
InChIKeyATSYYSAYZAPZRA-UHFFFAOYSA-N
XLogP1.05
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117383204
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111306
3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117357206
3-(1,3-dihydro-2-benzofuran-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82390931
3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117373000
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874
3-(4-methyl-3-phenylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117446021
3-[4-(2-hydroxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117367670
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117378384

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid (CID 117329834) is 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc3n[nH]nc3c2)n[nH]1.
What is the InChIKey of 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is ATSYYSAYZAPZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c16-10(17)9-4-7(11-12-9)5-1-2-6-8(3-5)14-15-13-6/h1-4H,(H,11,12)(H,16,17)(H,13,14,15).
What are the key properties of 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid?
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 229.20 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117329834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).