7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid

C14H14N2O4 — CID 82247907

IUPAC7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid
SMILESCOc1cccc2c1OCCc1c-2nn(C)c1C(=O)O
InChIInChI=1S/C14H14N2O4/c1-16-12(14(17)18)8-6-7-20-13-9(11(8)15-16)4-3-5-10(13)19-2/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyBLOIFQKHZJLLAJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.73
Rot. Bonds2

About 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid

7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid (PubChem CID 82247907) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid
PubChem CID82247907
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid
SMILESCOc1cccc2c1OCCc1c-2nn(C)c1C(=O)O
InChIInChI=1S/C14H14N2O4/c1-16-12(14(17)18)8-6-7-20-13-9(11(8)15-16)4-3-5-10(13)19-2/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyBLOIFQKHZJLLAJ-UHFFFAOYSA-N
XLogP1.73
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate
CID 82250216
4-(2,3-dimethoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 122558064
2-(7-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
CID 82248373
1,4-diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl)methanone
CID 25269182
8-methoxy-1,3-benzodioxin-4-one
CID 141355094
2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68981605
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
8-methoxy-3-methylidenechromen-4-one
CID 82277876
5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117468837
(3R)-3-hydroxy-8,16-dimethoxy-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-one
CID 134962846
2-[(4-oxo-2,3-dihydrochromen-8-yl)oxy]acetic acid
CID 18471063
4-chloro-6-methoxy-2,3-dihydrofuro[3,2-c]quinoline
CID 15749818

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid?
The IUPAC name of 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid (CID 82247907) is 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid.
What is the SMILES notation for 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid?
The canonical SMILES for 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid is COc1cccc2c1OCCc1c-2nn(C)c1C(=O)O.
What is the InChIKey of 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid?
The InChIKey is BLOIFQKHZJLLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-16-12(14(17)18)8-6-7-20-13-9(11(8)15-16)4-3-5-10(13)19-2/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid?
7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole-3-carboxylic acid is sourced from PubChem (CID 82247907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).