methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate

C30H35ClN2O3 — CID 53390252

IUPACmethyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCC3)C2CCCCC2)c(C)c1
InChIInChI=1S/C30H35ClN2O3/c1-19-16-22(30(34)35-3)17-20(2)29(19)36-18-26(21-8-5-4-6-9-21)28-25-10-7-11-27(25)32-33(28)24-14-12-23(31)13-15-24/h12-17,21,26H,4-11,18H2,1-3H3
InChIKeyHHGHPAPLCDTABM-UHFFFAOYSA-N
MW507.07 g/mol
LogP7.16
Rot. Bonds7

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

methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate (PubChem CID 53390252) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
PubChem CID53390252
Molecular FormulaC30H35ClN2O3
Molecular Weight507.07 g/mol
Exact Mass506.23
IUPAC Namemethyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCC3)C2CCCCC2)c(C)c1
InChIInChI=1S/C30H35ClN2O3/c1-19-16-22(30(34)35-3)17-20(2)29(19)36-18-26(21-8-5-4-6-9-21)28-25-10-7-11-27(25)32-33(28)24-14-12-23(31)13-15-24/h12-17,21,26H,4-11,18H2,1-3H3
InChIKeyHHGHPAPLCDTABM-UHFFFAOYSA-N
XLogP7.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate (CID 53390252) is methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCC3)C2CCCCC2)c(C)c1.
What is the InChIKey of methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
The InChIKey is HHGHPAPLCDTABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-19-16-22(30(34)35-3)17-20(2)29(19)36-18-26(21-8-5-4-6-9-21)28-25-10-7-11-27(25)32-33(28)24-14-12-23(31)13-15-24/h12-17,21,26H,4-11,18H2,1-3H3.
What are the key properties of methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate?
methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate has a molecular weight of 507.07 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoate is sourced from PubChem (CID 53390252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).