tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate

C28H30ClN5O4 — CID 166949249

IUPACtert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccc(Cl)cc5)cc4)nc23)CC1
InChIInChI=1S/C28H30ClN5O4/c1-28(2,3)38-27(36)33-14-12-17(13-15-33)22-16-31-34-24(25(30)35)23(32-26(22)34)18-4-8-20(9-5-18)37-21-10-6-19(29)7-11-21/h4-11,16-17,31H,12-15H2,1-3H3,(H2,30,35)
InChIKeyQENBJCSPXGEIFX-UHFFFAOYSA-N
MW536.03 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate (PubChem CID 166949249) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate
PubChem CID166949249
Molecular FormulaC28H30ClN5O4
Molecular Weight536.03 g/mol
Exact Mass535.20
IUPAC Nametert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccc(Cl)cc5)cc4)nc23)CC1
InChIInChI=1S/C28H30ClN5O4/c1-28(2,3)38-27(36)33-14-12-17(13-15-33)22-16-31-34-24(25(30)35)23(32-26(22)34)18-4-8-20(9-5-18)37-21-10-6-19(29)7-11-21/h4-11,16-17,31H,12-15H2,1-3H3,(H2,30,35)
InChIKeyQENBJCSPXGEIFX-UHFFFAOYSA-N
XLogP5.99
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[3-carbamoyl-2-[4-(4-methylphenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate
CID 166949274
tert-butyl 3-[3-carbamoyl-2-(4-phenoxyphenyl)-5H-imidazo[1,2-b]pyrazol-7-yl]azetidine-1-carboxylate
CID 166949378
2-[4-(4-methylphenoxy)phenyl]-7-piperidin-4-yl-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 166949371
7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 164626111
2-(4-phenoxyphenyl)-7-(1-prop-2-ynoylpyrrolidin-3-yl)-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 164628847
7-(1-but-2-ynylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 175408014
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[3-carbamoyl-2-[4-(4-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazin-8-yl]piperidine-1-carboxylate;2-[4-(4-methoxyphenoxy)phenyl]-8-piperidin-4-yl-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide;hydrochloride
CID 167543502
tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
CID 123907803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate (CID 166949249) is tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccc(Cl)cc5)cc4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate?
The InChIKey is QENBJCSPXGEIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-28(2,3)38-27(36)33-14-12-17(13-15-33)22-16-31-34-24(25(30)35)23(32-26(22)34)18-4-8-20(9-5-18)37-21-10-6-19(29)7-11-21/h4-11,16-17,31H,12-15H2,1-3H3,(H2,30,35).
What are the key properties of tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate has a molecular weight of 536.03 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-carbamoyl-2-[4-(4-chlorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166949249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).