tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate

C26H27Cl3N4O3 — CID 162699758

IUPACtert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl3N4O3/c1-16-22(24(34)31-11-13-32(14-12-31)25(35)36-26(2,3)4)30-33(21-10-9-19(28)15-20(21)29)23(16)17-5-7-18(27)8-6-17/h5-10,15H,11-14H2,1-4H3
InChIKeyLAHJPOAXAPDRPI-UHFFFAOYSA-N
MW549.89 g/mol
LogP6.50
Rot. Bonds3

About tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 162699758) has the molecular formula C26H27Cl3N4O3 and a molecular weight of 549.89 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
PubChem CID162699758
Molecular FormulaC26H27Cl3N4O3
Molecular Weight549.89 g/mol
Exact Mass548.11
IUPAC Nametert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl3N4O3/c1-16-22(24(34)31-11-13-32(14-12-31)25(35)36-26(2,3)4)30-33(21-10-9-19(28)15-20(21)29)23(16)17-5-7-18(27)8-6-17/h5-10,15H,11-14H2,1-4H3
InChIKeyLAHJPOAXAPDRPI-UHFFFAOYSA-N
XLogP6.50
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 166346204
tert-butyl 3-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 166347698
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidine-3-carboxamide
CID 169175708
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
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)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone
CID 166948825
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 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate (CID 162699758) is tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is LAHJPOAXAPDRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl3N4O3/c1-16-22(24(34)31-11-13-32(14-12-31)25(35)36-26(2,3)4)30-33(21-10-9-19(28)15-20(21)29)23(16)17-5-7-18(27)8-6-17/h5-10,15H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 549.89 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 162699758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).