tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate

C34H34Cl3N5O4 — CID 166348295

IUPACtert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
SMILESCc1c(C(=O)N2CCN(C(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H34Cl3N5O4/c1-21-30(39-42(28-14-11-25(36)20-27(28)37)31(21)23-7-9-24(35)10-8-23)32(44)41-17-15-40(16-18-41)29(43)19-22-5-12-26(13-6-22)38-33(45)46-34(2,3)4/h5-14,20H,15-19H2,1-4H3,(H,38,45)
InChIKeyYZIBDOGSODXFAV-UHFFFAOYSA-N
MW683.04 g/mol
LogP7.68
Rot. Bonds6

About tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate (PubChem CID 166348295) has the molecular formula C34H34Cl3N5O4 and a molecular weight of 683.04 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
PubChem CID166348295
Molecular FormulaC34H34Cl3N5O4
Molecular Weight683.04 g/mol
Exact Mass681.17
IUPAC Nametert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
SMILESCc1c(C(=O)N2CCN(C(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H34Cl3N5O4/c1-21-30(39-42(28-14-11-25(36)20-27(28)37)31(21)23-7-9-24(35)10-8-23)32(44)41-17-15-40(16-18-41)29(43)19-22-5-12-26(13-6-22)38-33(45)46-34(2,3)4/h5-14,20H,15-19H2,1-4H3,(H,38,45)
InChIKeyYZIBDOGSODXFAV-UHFFFAOYSA-N
XLogP7.68
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.04
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 162699758
tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate
CID 57342881
[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid
CID 71116095
tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate
CID 166345627
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 23652282
1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea
CID 57343049
tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 166346204
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone
CID 166948825
3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid
CID 164599675
tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid
CID 69235906

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate (CID 166348295) is tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate is Cc1c(C(=O)N2CCN(C(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
The InChIKey is YZIBDOGSODXFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl3N5O4/c1-21-30(39-42(28-14-11-25(36)20-27(28)37)31(21)23-7-9-24(35)10-8-23)32(44)41-17-15-40(16-18-41)29(43)19-22-5-12-26(13-6-22)38-33(45)46-34(2,3)4/h5-14,20H,15-19H2,1-4H3,(H,38,45).
What are the key properties of tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate has a molecular weight of 683.04 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 166348295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).