methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate

C21H19F2N3O3S — CID 55775762

IUPACmethyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)c1cccs1
InChIInChI=1S/C21H19F2N3O3S/c1-29-19(27)11-16(18-6-3-9-30-18)24-21(28)20-13-4-2-5-17(13)26(25-20)12-7-8-14(22)15(23)10-12/h3,6-10,16H,2,4-5,11H2,1H3,(H,24,28)
InChIKeyRAJLTGMUXUDVNS-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.73
Rot. Bonds6

About methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 55775762) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID55775762
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Namemethyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)c1cccs1
InChIInChI=1S/C21H19F2N3O3S/c1-29-19(27)11-16(18-6-3-9-30-18)24-21(28)20-13-4-2-5-17(13)26(25-20)12-7-8-14(22)15(23)10-12/h3,6-10,16H,2,4-5,11H2,1H3,(H,24,28)
InChIKeyRAJLTGMUXUDVNS-UHFFFAOYSA-N
XLogP3.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

methyl 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 18288513
methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate
CID 42101784
1-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55772236
N-(3-aminopropyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119407715
1-(3,4-difluorophenyl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 166232470
1-(3,4-difluorophenyl)-N-[(2R)-2-(ethylamino)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120653318
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25491200
2-hydroxyethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 71938033
N-(2-benzamidophenyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55932728
1-(3,4-difluorophenyl)-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 56559190
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55502212
1-(3,4-difluorophenyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 60508636

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate (CID 55775762) is methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)c1cccs1.
What is the InChIKey of methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is RAJLTGMUXUDVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-29-19(27)11-16(18-6-3-9-30-18)24-21(28)20-13-4-2-5-17(13)26(25-20)12-7-8-14(22)15(23)10-12/h3,6-10,16H,2,4-5,11H2,1H3,(H,24,28).
What are the key properties of methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 431.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 55775762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).