[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate

C23H22ClFN4O3 — CID 154807007

IUPAC[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate
SMILESO=C(NCC(=O)OCc1nn(-c2ccc(F)cc2)c2c1CCC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN4O3/c24-16-6-4-15(5-7-16)12-26-23(31)27-13-22(30)32-14-20-19-2-1-3-21(19)29(28-20)18-10-8-17(25)9-11-18/h4-11H,1-3,12-14H2,(H2,26,27,31)
InChIKeyOCCDQZACOBSWIL-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.70
Rot. Bonds7

About [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate

[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate (PubChem CID 154807007) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate
PubChem CID154807007
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate
SMILESO=C(NCC(=O)OCc1nn(-c2ccc(F)cc2)c2c1CCC2)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN4O3/c24-16-6-4-15(5-7-16)12-26-23(31)27-13-22(30)32-14-20-19-2-1-3-21(19)29(28-20)18-10-8-17(25)9-11-18/h4-11H,1-3,12-14H2,(H2,26,27,31)
InChIKeyOCCDQZACOBSWIL-UHFFFAOYSA-N
XLogP3.70
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42492084
[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate
CID 71884376
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025429
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 33397224
1-(4-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30839353
1-(4-fluorophenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18279681
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 46555601
1-(4-fluorophenyl)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16601210
N-(2-amino-2-methylpropyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;hydrochloride
CID 119627231
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42873178
N-[(3-chlorophenyl)methyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17498296
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590207

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate?
The IUPAC name of [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate (CID 154807007) is [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate.
What is the SMILES notation for [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate?
The canonical SMILES for [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate is O=C(NCC(=O)OCc1nn(-c2ccc(F)cc2)c2c1CCC2)NCc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate?
The InChIKey is OCCDQZACOBSWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c24-16-6-4-15(5-7-16)12-26-23(31)27-13-22(30)32-14-20-19-2-1-3-21(19)29(28-20)18-10-8-17(25)9-11-18/h4-11H,1-3,12-14H2,(H2,26,27,31).
What are the key properties of [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate?
[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate has a molecular weight of 456.91 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate is sourced from PubChem (CID 154807007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).