5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid

C13H12N2O4 — CID 28948711

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H12N2O4/c16-13(17)9-7-14-15-12(9)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7H,1,4-5H2,(H,14,15)(H,16,17)
InChIKeyRLUZLVRRIRNKPB-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.94
Rot. Bonds2

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 28948711) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID28948711
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H12N2O4/c16-13(17)9-7-14-15-12(9)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7H,1,4-5H2,(H,14,15)(H,16,17)
InChIKeyRLUZLVRRIRNKPB-UHFFFAOYSA-N
XLogP1.94
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24688372
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 17438402
5-(4-phenylphenyl)-1H-pyrazole-4-carboxylic acid
CID 28948764
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 46578887
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 51645764
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 51645765
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 24642065
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone
CID 24594848
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 70775866
N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24641860

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid (CID 28948711) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is RLUZLVRRIRNKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-13(17)9-7-14-15-12(9)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7H,1,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 28948711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).