1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide

C21H22FN5O3 — CID 139000931

IUPAC1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide
SMILESCOCCn1cc2c(n1)C(NC(=O)c1ccc(=O)n(-c3ccc(F)cc3)n1)CCC2
InChIInChI=1S/C21H22FN5O3/c1-30-12-11-26-13-14-3-2-4-17(20(14)25-26)23-21(29)18-9-10-19(28)27(24-18)16-7-5-15(22)6-8-16/h5-10,13,17H,2-4,11-12H2,1H3,(H,23,29)
InChIKeyKEIXREREJSBOIW-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.02
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide

1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide (PubChem CID 139000931) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide
PubChem CID139000931
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide
SMILESCOCCn1cc2c(n1)C(NC(=O)c1ccc(=O)n(-c3ccc(F)cc3)n1)CCC2
InChIInChI=1S/C21H22FN5O3/c1-30-12-11-26-13-14-3-2-4-17(20(14)25-26)23-21(29)18-9-10-19(28)27(24-18)16-7-5-15(22)6-8-16/h5-10,13,17H,2-4,11-12H2,1H3,(H,23,29)
InChIKeyKEIXREREJSBOIW-UHFFFAOYSA-N
XLogP2.02
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide (CID 139000931) is 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide is COCCn1cc2c(n1)C(NC(=O)c1ccc(=O)n(-c3ccc(F)cc3)n1)CCC2.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide?
The InChIKey is KEIXREREJSBOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-30-12-11-26-13-14-3-2-4-17(20(14)25-26)23-21(29)18-9-10-19(28)27(24-18)16-7-5-15(22)6-8-16/h5-10,13,17H,2-4,11-12H2,1H3,(H,23,29).
What are the key properties of 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide?
1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 139000931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).