ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C33H34Cl2FN3O3 — CID 25024624

IUPACethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C2C=CC(C)(C2)[C@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C33H34Cl2FN3O3/c1-3-42-32(41)27-21-13-14-33(2,18-21)30(27)37-31(40)28-24-10-5-4-8-20(15-19-7-6-9-23(36)16-19)29(24)39(38-28)26-12-11-22(34)17-25(26)35/h6-7,9,11-14,16-17,20-21,27,30H,3-5,8,10,15,18H2,1-2H3,(H,37,40)/t20?,21?,27-,30-,33?/m0/s1
InChIKeyGMBOKPSGNQOWKU-NJWYQKDOSA-N
MW610.56 g/mol
LogP7.24
Rot. Bonds7

About ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 25024624) has the molecular formula C33H34Cl2FN3O3 and a molecular weight of 610.56 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID25024624
Molecular FormulaC33H34Cl2FN3O3
Molecular Weight610.56 g/mol
Exact Mass609.20
IUPAC Nameethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1C2C=CC(C)(C2)[C@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C33H34Cl2FN3O3/c1-3-42-32(41)27-21-13-14-33(2,18-21)30(27)37-31(40)28-24-10-5-4-8-20(15-19-7-6-9-23(36)16-19)29(24)39(38-28)26-12-11-22(34)17-25(26)35/h6-7,9,11-14,16-17,20-21,27,30H,3-5,8,10,15,18H2,1-2H3,(H,37,40)/t20?,21?,27-,30-,33?/m0/s1
InChIKeyGMBOKPSGNQOWKU-NJWYQKDOSA-N
XLogP7.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 158792647
ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58882502
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 58882557
N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 59457435
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
CID 161238200
N-(2-adamantyl)-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 162053438
methyl (2R)-2-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 58882482
N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 158611893
1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 59457438
(8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 58882503
(2Z)-2-amino-2-[2-(2,4-difluorophenyl)imino-3-[(3-fluorophenyl)methyl]cycloheptylidene]acetaldehyde;ethyl (2S,3R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 145479769
(E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal
CID 163796733

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 25024624) is ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@H]1C2C=CC(C)(C2)[C@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1.
What is the InChIKey of ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GMBOKPSGNQOWKU-NJWYQKDOSA-N. The full InChI is InChI=1S/C33H34Cl2FN3O3/c1-3-42-32(41)27-21-13-14-33(2,18-21)30(27)37-31(40)28-24-10-5-4-8-20(15-19-7-6-9-23(36)16-19)29(24)39(38-28)26-12-11-22(34)17-25(26)35/h6-7,9,11-14,16-17,20-21,27,30H,3-5,8,10,15,18H2,1-2H3,(H,37,40)/t20?,21?,27-,30-,33?/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 610.56 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-4-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 25024624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).