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

C23H24ClN3O3 — CID 150509723

IUPAC[3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid
SMILESCCOc1ccccc1-n1nc2c(c1-c1ccc(Cl)cc1)CC(CN(C)C(=O)O)C2
InChIInChI=1S/C23H24ClN3O3/c1-3-30-21-7-5-4-6-20(21)27-22(16-8-10-17(24)11-9-16)18-12-15(13-19(18)25-27)14-26(2)23(28)29/h4-11,15H,3,12-14H2,1-2H3,(H,28,29)
InChIKeyHZOOAOTXIINKCS-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.92
Rot. Bonds6

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

[3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid (PubChem CID 150509723) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid
PubChem CID150509723
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name[3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid
SMILESCCOc1ccccc1-n1nc2c(c1-c1ccc(Cl)cc1)CC(CN(C)C(=O)O)C2
InChIInChI=1S/C23H24ClN3O3/c1-3-30-21-7-5-4-6-20(21)27-22(16-8-10-17(24)11-9-16)18-12-15(13-19(18)25-27)14-26(2)23(28)29/h4-11,15H,3,12-14H2,1-2H3,(H,28,29)
InChIKeyHZOOAOTXIINKCS-UHFFFAOYSA-N
XLogP4.92
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid?
The IUPAC name of [3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid (CID 150509723) is [3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid?
The canonical SMILES for [3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid is CCOc1ccccc1-n1nc2c(c1-c1ccc(Cl)cc1)CC(CN(C)C(=O)O)C2.
What is the InChIKey of [3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid?
The InChIKey is HZOOAOTXIINKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-3-30-21-7-5-4-6-20(21)27-22(16-8-10-17(24)11-9-16)18-12-15(13-19(18)25-27)14-26(2)23(28)29/h4-11,15H,3,12-14H2,1-2H3,(H,28,29).
What are the key properties of [3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid?
[3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid has a molecular weight of 425.92 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 150509723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).