tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate

C26H28Cl2N4O4 — CID 135384552

IUPACtert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(Oc4ccc(Cl)cc4)c3)CC2)n1
InChIInChI=1S/C26H28Cl2N4O4/c1-26(2,3)36-24(33)23-8-9-32(29-23)25(34)31-12-10-30(11-13-31)17-18-14-20(28)16-22(15-18)35-21-6-4-19(27)5-7-21/h4-9,14-16H,10-13,17H2,1-3H3
InChIKeyGOXBLJPUMZNQDW-UHFFFAOYSA-N
MW531.44 g/mol
LogP5.72
Rot. Bonds5

About tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate

tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate (PubChem CID 135384552) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
PubChem CID135384552
Molecular FormulaC26H28Cl2N4O4
Molecular Weight531.44 g/mol
Exact Mass530.15
IUPAC Nametert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(Oc4ccc(Cl)cc4)c3)CC2)n1
InChIInChI=1S/C26H28Cl2N4O4/c1-26(2,3)36-24(33)23-8-9-32(29-23)25(34)31-12-10-30(11-13-31)17-18-14-20(28)16-22(15-18)35-21-6-4-19(27)5-7-21/h4-9,14-16H,10-13,17H2,1-3H3
InChIKeyGOXBLJPUMZNQDW-UHFFFAOYSA-N
XLogP5.72
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135383826
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384649
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 127043919
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385076
4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl chloride;tert-butyl 1-[4-[[2-amino-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;ethoxyethane
CID 161436920
[3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 155062115
N-[1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]acetamide;1-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(2,5-dimethylpyrrolidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 159627867
1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896749
1-[1-[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 158998407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate?
The IUPAC name of tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate (CID 135384552) is tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate is CC(C)(C)OC(=O)c1ccn(C(=O)N2CCN(Cc3cc(Cl)cc(Oc4ccc(Cl)cc4)c3)CC2)n1.
What is the InChIKey of tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate?
The InChIKey is GOXBLJPUMZNQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c1-26(2,3)36-24(33)23-8-9-32(29-23)25(34)31-12-10-30(11-13-31)17-18-14-20(28)16-22(15-18)35-21-6-4-19(27)5-7-21/h4-9,14-16H,10-13,17H2,1-3H3.
What are the key properties of tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate?
tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate has a molecular weight of 531.44 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate is sourced from PubChem (CID 135384552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).