methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate

C21H17F2N3O3 — CID 78873460

IUPACmethyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2nn(-c3ccccc3F)c3c2CCC3)c1
InChIInChI=1S/C21H17F2N3O3/c1-29-21(28)12-9-10-14(22)16(11-12)24-20(27)19-13-5-4-8-17(13)26(25-19)18-7-3-2-6-15(18)23/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,24,27)
InChIKeyGEPJFSSSKKPMQL-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.68
Rot. Bonds4

About methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate

methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate (PubChem CID 78873460) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate
PubChem CID78873460
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Namemethyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2nn(-c3ccccc3F)c3c2CCC3)c1
InChIInChI=1S/C21H17F2N3O3/c1-29-21(28)12-9-10-14(22)16(11-12)24-20(27)19-13-5-4-8-17(13)26(25-19)18-7-3-2-6-15(18)23/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,24,27)
InChIKeyGEPJFSSSKKPMQL-UHFFFAOYSA-N
XLogP3.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(2-fluoro-5-methylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39286728
1-(2-fluorophenyl)-N-(4-iodo-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55688233
N-(2-ethylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39297108
N-(3-acetylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39040435
1-(2-fluorophenyl)-N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55687770
methyl 2-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoate
CID 39459909
1-(4-chloro-2-fluorophenyl)-N-(2-hydroxyphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 166343753
N'-(4-ethylbenzoyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 55687781
1-(2-fluorophenyl)-N'-(2-methylbenzoyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46452967
1-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39272234
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55687997
S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533315

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate (CID 78873460) is methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)c2nn(-c3ccccc3F)c3c2CCC3)c1.
What is the InChIKey of methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate?
The InChIKey is GEPJFSSSKKPMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-29-21(28)12-9-10-14(22)16(11-12)24-20(27)19-13-5-4-8-17(13)26(25-19)18-7-3-2-6-15(18)23/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,24,27).
What are the key properties of methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate?
methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate has a molecular weight of 397.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 78873460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).