tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C33H38Cl3N5O4 — CID 166346204

IUPACtert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1c(C(=O)N2CCCC(CNC(=O)C3CCCN3C(=O)OC(C)(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C33H38Cl3N5O4/c1-20-28(38-41(26-14-13-24(35)17-25(26)36)29(20)22-9-11-23(34)12-10-22)31(43)39-15-5-7-21(19-39)18-37-30(42)27-8-6-16-40(27)32(44)45-33(2,3)4/h9-14,17,21,27H,5-8,15-16,18-19H2,1-4H3,(H,37,42)
InChIKeyTYIINVYAIAPGQX-UHFFFAOYSA-N
MW675.06 g/mol
LogP7.18
Rot. Bonds6

About tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166346204) has the molecular formula C33H38Cl3N5O4 and a molecular weight of 675.06 g/mol. Its IUPAC name is tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID166346204
Molecular FormulaC33H38Cl3N5O4
Molecular Weight675.06 g/mol
Exact Mass673.20
IUPAC Nametert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1c(C(=O)N2CCCC(CNC(=O)C3CCCN3C(=O)OC(C)(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C33H38Cl3N5O4/c1-20-28(38-41(26-14-13-24(35)17-25(26)36)29(20)22-9-11-23(34)12-10-22)31(43)39-15-5-7-21(19-39)18-37-30(42)27-8-6-16-40(27)32(44)45-33(2,3)4/h9-14,17,21,27H,5-8,15-16,18-19H2,1-4H3,(H,37,42)
InChIKeyTYIINVYAIAPGQX-UHFFFAOYSA-N
XLogP7.18
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.06
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 166346204) is tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1c(C(=O)N2CCCC(CNC(=O)C3CCCN3C(=O)OC(C)(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is TYIINVYAIAPGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl3N5O4/c1-20-28(38-41(26-14-13-24(35)17-25(26)36)29(20)22-9-11-23(34)12-10-22)31(43)39-15-5-7-21(19-39)18-37-30(42)27-8-6-16-40(27)32(44)45-33(2,3)4/h9-14,17,21,27H,5-8,15-16,18-19H2,1-4H3,(H,37,42).
What are the key properties of tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 675.06 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166346204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).