tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate

C29H29ClN6O3 — CID 58541009

IUPACtert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate
SMILESCn1ccc(Cc2nn(C(=O)OC(C)(C)C)c3c(OCCc4ccccn4)cc(-c4ncccc4Cl)cc23)n1
InChIInChI=1S/C29H29ClN6O3/c1-29(2,3)39-28(37)36-27-22(24(34-36)18-21-10-14-35(4)33-21)16-19(26-23(30)9-7-13-32-26)17-25(27)38-15-11-20-8-5-6-12-31-20/h5-10,12-14,16-17H,11,15,18H2,1-4H3
InChIKeyCTRBDLJZUUSUAW-UHFFFAOYSA-N
MW545.04 g/mol
LogP5.88
Rot. Bonds7

About tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate

tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate (PubChem CID 58541009) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate
PubChem CID58541009
Molecular FormulaC29H29ClN6O3
Molecular Weight545.04 g/mol
Exact Mass544.20
IUPAC Nametert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate
SMILESCn1ccc(Cc2nn(C(=O)OC(C)(C)C)c3c(OCCc4ccccn4)cc(-c4ncccc4Cl)cc23)n1
InChIInChI=1S/C29H29ClN6O3/c1-29(2,3)39-28(37)36-27-22(24(34-36)18-21-10-14-35(4)33-21)16-19(26-23(30)9-7-13-32-26)17-25(27)38-15-11-20-8-5-6-12-31-20/h5-10,12-14,16-17H,11,15,18H2,1-4H3
InChIKeyCTRBDLJZUUSUAW-UHFFFAOYSA-N
XLogP5.88
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate (CID 58541009) is tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate is Cn1ccc(Cc2nn(C(=O)OC(C)(C)C)c3c(OCCc4ccccn4)cc(-c4ncccc4Cl)cc23)n1.
What is the InChIKey of tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate?
The InChIKey is CTRBDLJZUUSUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-29(2,3)39-28(37)36-27-22(24(34-36)18-21-10-14-35(4)33-21)16-19(26-23(30)9-7-13-32-26)17-25(27)38-15-11-20-8-5-6-12-31-20/h5-10,12-14,16-17H,11,15,18H2,1-4H3.
What are the key properties of tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate?
tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate has a molecular weight of 545.04 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-chloro-2-pyridinyl)-3-[(1-methylpyrazol-3-yl)methyl]-7-(2-pyridin-2-ylethoxy)indazole-1-carboxylate is sourced from PubChem (CID 58541009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).