methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate

C10H12N2O3 — CID 123672683

IUPACmethyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1CCCCC2=O
InChIInChI=1S/C10H12N2O3/c1-15-10(14)9-6-4-2-3-5-7(13)8(6)11-12-9/h2-5H2,1H3,(H,11,12)
InChIKeyLVCMPMAJBNUHPE-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.11
Rot. Bonds1

About methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate

methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate (PubChem CID 123672683) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate
PubChem CID123672683
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Namemethyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1CCCCC2=O
InChIInChI=1S/C10H12N2O3/c1-15-10(14)9-6-4-2-3-5-7(13)8(6)11-12-9/h2-5H2,1H3,(H,11,12)
InChIKeyLVCMPMAJBNUHPE-UHFFFAOYSA-N
XLogP1.11
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate
CID 91263749
methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate
CID 84679040
methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate
CID 123911729
ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 144811318
methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate
CID 167439336
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
CID 171523002
CID 171523002
methyl 3-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 11819614
methyl 1-bromo-4-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 71302068
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
methyl 4-methyl-3-[(1-methylcyclopropanecarbonyl)amino]-1H-pyrazole-5-carboxylate
CID 166256942
methyl 4,5,7-trimethyl-2H-indazole-3-carboxylate
CID 59728955

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate?
The IUPAC name of methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate (CID 123672683) is methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate is COC(=O)c1[nH]nc2c1CCCCC2=O.
What is the InChIKey of methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate?
The InChIKey is LVCMPMAJBNUHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-15-10(14)9-6-4-2-3-5-7(13)8(6)11-12-9/h2-5H2,1H3,(H,11,12).
What are the key properties of methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate?
methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate has a molecular weight of 208.22 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate is sourced from PubChem (CID 123672683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).