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

C23H21ClFN3O3 — CID 42101784

IUPACmethyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)c1ccccc1Cl
InChIInChI=1S/C23H21ClFN3O3/c1-31-21(29)13-19(16-5-2-3-7-18(16)24)26-23(30)22-17-6-4-8-20(17)28(27-22)15-11-9-14(25)10-12-15/h2-3,5,7,9-12,19H,4,6,8,13H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyBQSWXQYGTUIBAW-IBGZPJMESA-N
MW441.89 g/mol
LogP4.19
Rot. Bonds6

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

methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate (PubChem CID 42101784) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate
PubChem CID42101784
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Namemethyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)c1ccccc1Cl
InChIInChI=1S/C23H21ClFN3O3/c1-31-21(29)13-19(16-5-2-3-7-18(16)24)26-23(30)22-17-6-4-8-20(17)28(27-22)15-11-9-14(25)10-12-15/h2-3,5,7,9-12,19H,4,6,8,13H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyBQSWXQYGTUIBAW-IBGZPJMESA-N
XLogP4.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate 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
1-(4-fluorophenyl)-N-[(1R)-1-(2-methylphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25495208
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 37243307
N-[2-(dimethylamino)-1-phenylethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42939497
1-(4-fluorophenyl)-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30523169
1-(4-fluorophenyl)-N-pentan-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17499040
methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 55775762
N-(2-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590366
1-(4-fluorophenyl)-N-(1-methoxypropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24639520
N-[1-(4-fluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929735
1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 47017376

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate (CID 42101784) is methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate is COC(=O)C[C@H](NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)c1ccccc1Cl.
What is the InChIKey of methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate?
The InChIKey is BQSWXQYGTUIBAW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-31-21(29)13-19(16-5-2-3-7-18(16)24)26-23(30)22-17-6-4-8-20(17)28(27-22)15-11-9-14(25)10-12-15/h2-3,5,7,9-12,19H,4,6,8,13H2,1H3,(H,26,30)/t19-/m0/s1.
What are the key properties of methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate?
methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate has a molecular weight of 441.89 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 42101784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).