methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate

C16H16N2O3 — CID 56589821

IUPACmethyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c2c1C(=O)CCCC2
InChIInChI=1S/C16H16N2O3/c1-21-16(20)15-14-12(9-5-6-10-13(14)19)18(17-15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyPBDYJMHBZSIJSW-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.57
Rot. Bonds2

About methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate

methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate (PubChem CID 56589821) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
PubChem CID56589821
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Namemethyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c2c1C(=O)CCCC2
InChIInChI=1S/C16H16N2O3/c1-21-16(20)15-14-12(9-5-6-10-13(14)19)18(17-15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyPBDYJMHBZSIJSW-UHFFFAOYSA-N
XLogP2.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
CID 51372770
methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate
CID 110458760
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid
CID 110458513
methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
CID 57412371
3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid
CID 82590947
methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol
CID 160771811
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate
CID 155933291
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
N-(3-methoxypropyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30098859

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate (CID 56589821) is methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c2c1C(=O)CCCC2.
What is the InChIKey of methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate?
The InChIKey is PBDYJMHBZSIJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-21-16(20)15-14-12(9-5-6-10-13(14)19)18(17-15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate?
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate is sourced from PubChem (CID 56589821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).