3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid

C15H16N2O3 — CID 136932425

IUPAC3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2O)CCCCC3)n[nH]1
InChIInChI=1S/C15H16N2O3/c18-14-7-10-5-3-1-2-4-9(10)6-11(14)12-8-13(15(19)20)17-16-12/h6-8,18H,1-5H2,(H,16,17)(H,19,20)
InChIKeyWXIAQGCRFNBIPL-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.75
Rot. Bonds2

About 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid

3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136932425) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID136932425
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2O)CCCCC3)n[nH]1
InChIInChI=1S/C15H16N2O3/c18-14-7-10-5-3-1-2-4-9(10)6-11(14)12-8-13(15(19)20)17-16-12/h6-8,18H,1-5H2,(H,16,17)(H,19,20)
InChIKeyWXIAQGCRFNBIPL-UHFFFAOYSA-N
XLogP2.75
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid (CID 136932425) is 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cc3c(cc2O)CCCCC3)n[nH]1.
What is the InChIKey of 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is WXIAQGCRFNBIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-14-7-10-5-3-1-2-4-9(10)6-11(14)12-8-13(15(19)20)17-16-12/h6-8,18H,1-5H2,(H,16,17)(H,19,20).
What are the key properties of 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid?
3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136932425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).