(2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate

C27H29Cl3N2O2 — CID 166948862

IUPAC(2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCc1c(C(=O)OC2CC(C)C(C)(C)C2(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H29Cl3N2O2/c1-15-13-22(27(5,6)26(15,3)4)34-25(33)23-16(2)24(17-7-9-18(28)10-8-17)32(31-23)21-12-11-19(29)14-20(21)30/h7-12,14-15,22H,13H2,1-6H3
InChIKeyYMODCPDCRHIBTK-UHFFFAOYSA-N
MW519.90 g/mol
LogP8.43
Rot. Bonds4

About (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate

(2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate (PubChem CID 166948862) has the molecular formula C27H29Cl3N2O2 and a molecular weight of 519.90 g/mol. Its IUPAC name is (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
PubChem CID166948862
Molecular FormulaC27H29Cl3N2O2
Molecular Weight519.90 g/mol
Exact Mass518.13
IUPAC Name(2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCc1c(C(=O)OC2CC(C)C(C)(C)C2(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H29Cl3N2O2/c1-15-13-22(27(5,6)26(15,3)4)34-25(33)23-16(2)24(17-7-9-18(28)10-8-17)32(31-23)21-12-11-19(29)14-20(21)30/h7-12,14-15,22H,13H2,1-6H3
InChIKeyYMODCPDCRHIBTK-UHFFFAOYSA-N
XLogP8.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
The IUPAC name of (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate (CID 166948862) is (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
The canonical SMILES for (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate is Cc1c(C(=O)OC2CC(C)C(C)(C)C2(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
The InChIKey is YMODCPDCRHIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl3N2O2/c1-15-13-22(27(5,6)26(15,3)4)34-25(33)23-16(2)24(17-7-9-18(28)10-8-17)32(31-23)21-12-11-19(29)14-20(21)30/h7-12,14-15,22H,13H2,1-6H3.
What are the key properties of (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
(2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate has a molecular weight of 519.90 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,4-pentamethylcyclopentyl) 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 166948862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).