1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

C23H28ClN3O5 — CID 142482754

IUPAC1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESCC(C)COc1cccc(COC2CC3CN(C(=O)n4ccc(C(=O)O)n4)CC3C2)c1Cl
InChIInChI=1S/C23H28ClN3O5/c1-14(2)12-32-20-5-3-4-15(21(20)24)13-31-18-8-16-10-26(11-17(16)9-18)23(30)27-7-6-19(25-27)22(28)29/h3-7,14,16-18H,8-13H2,1-2H3,(H,28,29)
InChIKeyUVBPRLOYLIWOEE-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.16
Rot. Bonds7

About 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 142482754) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
PubChem CID142482754
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Name1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESCC(C)COc1cccc(COC2CC3CN(C(=O)n4ccc(C(=O)O)n4)CC3C2)c1Cl
InChIInChI=1S/C23H28ClN3O5/c1-14(2)12-32-20-5-3-4-15(21(20)24)13-31-18-8-16-10-26(11-17(16)9-18)23(30)27-7-6-19(25-27)22(28)29/h3-7,14,16-18H,8-13H2,1-2H3,(H,28,29)
InChIKeyUVBPRLOYLIWOEE-UHFFFAOYSA-N
XLogP4.16
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (CID 142482754) is 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is CC(C)COc1cccc(COC2CC3CN(C(=O)n4ccc(C(=O)O)n4)CC3C2)c1Cl.
What is the InChIKey of 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is UVBPRLOYLIWOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5/c1-14(2)12-32-20-5-3-4-15(21(20)24)13-31-18-8-16-10-26(11-17(16)9-18)23(30)27-7-6-19(25-27)22(28)29/h3-7,14,16-18H,8-13H2,1-2H3,(H,28,29).
What are the key properties of 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 142482754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).