[3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid

C22H22ClN3O2 — CID 141418043

IUPAC[3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid
SMILESCCc1ccccc1-n1nc2c(c1-c1ccc(Cl)cc1)CC(CNC(=O)O)C2
InChIInChI=1S/C22H22ClN3O2/c1-2-15-5-3-4-6-20(15)26-21(16-7-9-17(23)10-8-16)18-11-14(12-19(18)25-26)13-24-22(27)28/h3-10,14,24H,2,11-13H2,1H3,(H,27,28)
InChIKeyVFMOVIVSFMWLOL-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.74
Rot. Bonds5

About [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid

[3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid (PubChem CID 141418043) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid
PubChem CID141418043
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name[3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid
SMILESCCc1ccccc1-n1nc2c(c1-c1ccc(Cl)cc1)CC(CNC(=O)O)C2
InChIInChI=1S/C22H22ClN3O2/c1-2-15-5-3-4-6-20(15)26-21(16-7-9-17(23)10-8-16)18-11-14(12-19(18)25-26)13-24-22(27)28/h3-10,14,24H,2,11-13H2,1H3,(H,27,28)
InChIKeyVFMOVIVSFMWLOL-UHFFFAOYSA-N
XLogP4.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid?
The IUPAC name of [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid (CID 141418043) is [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid.
What is the SMILES notation for [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid?
The canonical SMILES for [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid is CCc1ccccc1-n1nc2c(c1-c1ccc(Cl)cc1)CC(CNC(=O)O)C2.
What is the InChIKey of [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid?
The InChIKey is VFMOVIVSFMWLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-2-15-5-3-4-6-20(15)26-21(16-7-9-17(23)10-8-16)18-11-14(12-19(18)25-26)13-24-22(27)28/h3-10,14,24H,2,11-13H2,1H3,(H,27,28).
What are the key properties of [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid?
[3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid has a molecular weight of 395.89 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid is sourced from PubChem (CID 141418043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).