3-(benzylamino)-1H-pyrazole-5-carboxylic acid

C11H11N3O2 — CID 11992586

IUPAC3-(benzylamino)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NCc2ccccc2)n[nH]1
InChIInChI=1S/C11H11N3O2/c15-11(16)9-6-10(14-13-9)12-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)(H2,12,13,14)
InChIKeyVZEACCMDIGEZNI-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.72
Rot. Bonds4

About 3-(benzylamino)-1H-pyrazole-5-carboxylic acid

3-(benzylamino)-1H-pyrazole-5-carboxylic acid (PubChem CID 11992586) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-(benzylamino)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(benzylamino)-1H-pyrazole-5-carboxylic acid
PubChem CID11992586
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-(benzylamino)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NCc2ccccc2)n[nH]1
InChIInChI=1S/C11H11N3O2/c15-11(16)9-6-10(14-13-9)12-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)(H2,12,13,14)
InChIKeyVZEACCMDIGEZNI-UHFFFAOYSA-N
XLogP1.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(benzylamino)-1H-pyrazole-5-carboxylic acid (CID 11992586) is 3-(benzylamino)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(benzylamino)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(benzylamino)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(NCc2ccccc2)n[nH]1.
What is the InChIKey of 3-(benzylamino)-1H-pyrazole-5-carboxylic acid?
The InChIKey is VZEACCMDIGEZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-11(16)9-6-10(14-13-9)12-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)(H2,12,13,14).
What are the key properties of 3-(benzylamino)-1H-pyrazole-5-carboxylic acid?
3-(benzylamino)-1H-pyrazole-5-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 11992586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).