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

C29H33ClN2O3 — CID 53377586

IUPAC4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCC2)C1CCCCC1
InChIInChI=1S/C29H33ClN2O3/c1-18-15-21(29(33)34)16-19(2)28(18)35-17-25(20-7-4-3-5-8-20)27-24-9-6-10-26(24)31-32(27)23-13-11-22(30)12-14-23/h11-16,20,25H,3-10,17H2,1-2H3,(H,33,34)
InChIKeyRRVRCOUCMWEZPB-UHFFFAOYSA-N
MW493.05 g/mol
LogP7.07
Rot. Bonds7

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

4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (PubChem CID 53377586) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
PubChem CID53377586
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCC2)C1CCCCC1
InChIInChI=1S/C29H33ClN2O3/c1-18-15-21(29(33)34)16-19(2)28(18)35-17-25(20-7-4-3-5-8-20)27-24-9-6-10-26(24)31-32(27)23-13-11-22(30)12-14-23/h11-16,20,25H,3-10,17H2,1-2H3,(H,33,34)
InChIKeyRRVRCOUCMWEZPB-UHFFFAOYSA-N
XLogP7.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid with MolForge

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Related Compounds

[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-3,5-dimethyl-benzoic acid
CID 45111060
[rac]-4-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid
CID 45111367
[rac]-4-{2-[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid methyl ester
CID 67131136
[Rac]-4-{2-[2-(4-chloro-phenyl)-2h-indazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid
CID 45110921
[Rac]-4-{2-[2-(4-chloro-phenyl)-4,5,6,7-tetrahydro-2h-indazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid methyl ester
CID 45111214
[Rac]-4-{2-[2-(4-chloro-phenyl)-4,5,6,7-tetrahydro-2h-indazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid
CID 45111364
4-{2-[2-(4-Chloro-phenyl)-2,4,5,6-tetrahydro-cyclopentapyrazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid methyl ester
CID 53390252
4-{2-[2-(4-Chloro-phenyl)-2,4,5,6,7,8-hexahydro-cycloheptapyrazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid
CID 53390610
3-[4-[[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3-methylphenyl]-2-methylpropanoic acid
CID 59455493
[rac]-4-{2-[2-(4-Chloro-phenyl)-2H-indazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid methyl ester
CID 67131198
4-{2-[2-(4-Chloro-phenyl)-2,4,5,6,7,8-hexahydro-cycloheptapyrazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid methyl ester
CID 67387356
4-[[1-(4-Chlorophenyl)-5-methylpyrazol-4-yl]methoxy]benzoic acid
CID 139796605

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (CID 53377586) is 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCC2)C1CCCCC1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The InChIKey is RRVRCOUCMWEZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-18-15-21(29(33)34)16-19(2)28(18)35-17-25(20-7-4-3-5-8-20)27-24-9-6-10-26(24)31-32(27)23-13-11-22(30)12-14-23/h11-16,20,25H,3-10,17H2,1-2H3,(H,33,34).
What are the key properties of 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid has a molecular weight of 493.05 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 53377586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).