tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C28H29BrN4O3 — CID 175297581

IUPACtert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncc(Br)c32)C1
InChIInChI=1S/C28H29BrN4O3/c1-28(2,3)36-27(34)32-15-7-8-20(18-32)33-26-23(16-30-17-24(26)29)25(31-33)19-11-13-22(14-12-19)35-21-9-5-4-6-10-21/h4-6,9-14,16-17,20H,7-8,15,18H2,1-3H3
InChIKeyDFJVKEPXVQIABT-UHFFFAOYSA-N
MW549.47 g/mol
LogP7.23
Rot. Bonds4

About tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 175297581) has the molecular formula C28H29BrN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID175297581
Molecular FormulaC28H29BrN4O3
Molecular Weight549.47 g/mol
Exact Mass548.14
IUPAC Nametert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncc(Br)c32)C1
InChIInChI=1S/C28H29BrN4O3/c1-28(2,3)36-27(34)32-15-7-8-20(18-32)33-26-23(16-30-17-24(26)29)25(31-33)19-11-13-22(14-12-19)35-21-9-5-4-6-10-21/h4-6,9-14,16-17,20H,7-8,15,18H2,1-3H3
InChIKeyDFJVKEPXVQIABT-UHFFFAOYSA-N
XLogP7.23
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90188886
4-[1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]benzoic acid
CID 130248878
tert-butyl 3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 130248062
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 130409150
3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 130409151
ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 158391372
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 90194448
tert-butyl 3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 130247405
1-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 138538927
1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247993

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 175297581) is tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3cncc(Br)c32)C1.
What is the InChIKey of tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is DFJVKEPXVQIABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O3/c1-28(2,3)36-27(34)32-15-7-8-20(18-32)33-26-23(16-30-17-24(26)29)25(31-33)19-11-13-22(14-12-19)35-21-9-5-4-6-10-21/h4-6,9-14,16-17,20H,7-8,15,18H2,1-3H3.
What are the key properties of tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 549.47 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175297581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).