5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid

C32H32Cl3N3O5 — CID 121420293

IUPAC5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)cc1C1CCC(O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CC1
InChIInChI=1S/C32H32Cl3N3O5/c1-17(2)38-27(15-26(36-38)31(39)40)18-10-12-32(41,13-11-18)22-9-8-20(14-25(22)35)42-16-21-29(37-43-30(21)19-6-7-19)28-23(33)4-3-5-24(28)34/h3-5,8-9,14-15,17-19,41H,6-7,10-13,16H2,1-2H3,(H,39,40)
InChIKeyDYOAPOOXOLWLBK-UHFFFAOYSA-N
MW644.98 g/mol
LogP8.78
Rot. Bonds9

About 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid

5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 121420293) has the molecular formula C32H32Cl3N3O5 and a molecular weight of 644.98 g/mol. Its IUPAC name is 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID121420293
Molecular FormulaC32H32Cl3N3O5
Molecular Weight644.98 g/mol
Exact Mass643.14
IUPAC Name5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)cc1C1CCC(O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CC1
InChIInChI=1S/C32H32Cl3N3O5/c1-17(2)38-27(15-26(36-38)31(39)40)18-10-12-32(41,13-11-18)22-9-8-20(14-25(22)35)42-16-21-29(37-43-30(21)19-6-7-19)28-23(33)4-3-5-24(28)34/h3-5,8-9,14-15,17-19,41H,6-7,10-13,16H2,1-2H3,(H,39,40)
InChIKeyDYOAPOOXOLWLBK-UHFFFAOYSA-N
XLogP8.78
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 71205440
5-[3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 171355825
4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
CID 121427664
1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol
CID 90323924
5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-N-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl]-1-propan-2-ylpyrazole-3-carboxamide
CID 118241000
[3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]phenyl] formate
CID 170535438
1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone
CID 163745671
2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide
CID 163979416
[3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]phenyl]carbamic acid
CID 135358802
6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 149267055
2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid
CID 134401452
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid (CID 121420293) is 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid is CC(C)n1nc(C(=O)O)cc1C1CCC(O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CC1.
What is the InChIKey of 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is DYOAPOOXOLWLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl3N3O5/c1-17(2)38-27(15-26(36-38)31(39)40)18-10-12-32(41,13-11-18)22-9-8-20(14-25(22)35)42-16-21-29(37-43-30(21)19-6-7-19)28-23(33)4-3-5-24(28)34/h3-5,8-9,14-15,17-19,41H,6-7,10-13,16H2,1-2H3,(H,39,40).
What are the key properties of 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid?
5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 644.98 g/mol, XLogP of 8.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 121420293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).