tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate

C29H40N4O4 — CID 141267823

IUPACtert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate
SMILESCCn1nc(-c2cc(-c3cc(OC)c(CCC(=O)OC(C)(C)C)c(OC)c3)n[nH]2)c2c1CC(C)(C)CC2
InChIInChI=1S/C29H40N4O4/c1-9-33-23-17-29(5,6)13-12-19(23)27(32-33)22-16-21(30-31-22)18-14-24(35-7)20(25(15-18)36-8)10-11-26(34)37-28(2,3)4/h14-16H,9-13,17H2,1-8H3,(H,30,31)
InChIKeyPQEPIJXDCWXKOX-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.77
Rot. Bonds8

About tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate

tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate (PubChem CID 141267823) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate
PubChem CID141267823
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Nametert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate
SMILESCCn1nc(-c2cc(-c3cc(OC)c(CCC(=O)OC(C)(C)C)c(OC)c3)n[nH]2)c2c1CC(C)(C)CC2
InChIInChI=1S/C29H40N4O4/c1-9-33-23-17-29(5,6)13-12-19(23)27(32-33)22-16-21(30-31-22)18-14-24(35-7)20(25(15-18)36-8)10-11-26(34)37-28(2,3)4/h14-16H,9-13,17H2,1-8H3,(H,30,31)
InChIKeyPQEPIJXDCWXKOX-UHFFFAOYSA-N
XLogP5.77
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate (CID 141267823) is tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate is CCn1nc(-c2cc(-c3cc(OC)c(CCC(=O)OC(C)(C)C)c(OC)c3)n[nH]2)c2c1CC(C)(C)CC2.
What is the InChIKey of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate?
The InChIKey is PQEPIJXDCWXKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-9-33-23-17-29(5,6)13-12-19(23)27(32-33)22-16-21(30-31-22)18-14-24(35-7)20(25(15-18)36-8)10-11-26(34)37-28(2,3)4/h14-16H,9-13,17H2,1-8H3,(H,30,31).
What are the key properties of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate?
tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate has a molecular weight of 508.66 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate is sourced from PubChem (CID 141267823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).