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

C27H22F2N4O3 — CID 6165130

IUPAC[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1cnccn1
InChIInChI=1S/C27H22F2N4O3/c28-20-8-4-17(5-9-20)14-19-2-1-3-22-25(19)32-33(26(22)18-6-10-21(29)11-7-18)24(34)16-36-27(35)23-15-30-12-13-31-23/h4-15,22,26H,1-3,16H2/b19-14-
InChIKeyFPROZYXVPDQQFZ-RGEXLXHISA-N
MW488.49 g/mol
LogP4.73
Rot. Bonds5

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

[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 6165130) has the molecular formula C27H22F2N4O3 and a molecular weight of 488.49 g/mol. Its IUPAC name is [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID6165130
Molecular FormulaC27H22F2N4O3
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1cnccn1
InChIInChI=1S/C27H22F2N4O3/c28-20-8-4-17(5-9-20)14-19-2-1-3-22-25(19)32-33(26(22)18-6-10-21(29)11-7-18)24(34)16-36-27(35)23-15-30-12-13-31-23/h4-15,22,26H,1-3,16H2/b19-14-
InChIKeyFPROZYXVPDQQFZ-RGEXLXHISA-N
XLogP4.73
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate (CID 6165130) is [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate is O=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1cnccn1.
What is the InChIKey of [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is FPROZYXVPDQQFZ-RGEXLXHISA-N. The full InChI is InChI=1S/C27H22F2N4O3/c28-20-8-4-17(5-9-20)14-19-2-1-3-22-25(19)32-33(26(22)18-6-10-21(29)11-7-18)24(34)16-36-27(35)23-15-30-12-13-31-23/h4-15,22,26H,1-3,16H2/b19-14-.
What are the key properties of [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 488.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 6165130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).