[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate

C29H28N4O5 — CID 5050419

IUPAC[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2cnccn2)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H28N4O5/c1-36-22-10-6-19(7-11-22)16-21-4-3-5-24-27(21)32-33(28(24)20-8-12-23(37-2)13-9-20)26(34)18-38-29(35)25-17-30-14-15-31-25/h6-17,24,28H,3-5,18H2,1-2H3
InChIKeyUBLGZBADBWGGOJ-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.47
Rot. Bonds7

About [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 5050419) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID5050419
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2cnccn2)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H28N4O5/c1-36-22-10-6-19(7-11-22)16-21-4-3-5-24-27(21)32-33(28(24)20-8-12-23(37-2)13-9-20)26(34)18-38-29(35)25-17-30-14-15-31-25/h6-17,24,28H,3-5,18H2,1-2H3
InChIKeyUBLGZBADBWGGOJ-UHFFFAOYSA-N
XLogP4.47
TPSA103.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate (CID 5050419) is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate is COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2cnccn2)C3c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is UBLGZBADBWGGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-36-22-10-6-19(7-11-22)16-21-4-3-5-24-27(21)32-33(28(24)20-8-12-23(37-2)13-9-20)26(34)18-38-29(35)25-17-30-14-15-31-25/h6-17,24,28H,3-5,18H2,1-2H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 5050419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).