1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C19H22BrN3O2 — CID 56559244

IUPAC1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NC1CCCOC1)c1nn(-c2cccc(Br)c2)c2c1CCCC2
InChIInChI=1S/C19H22BrN3O2/c20-13-5-3-7-15(11-13)23-17-9-2-1-8-16(17)18(22-23)19(24)21-14-6-4-10-25-12-14/h3,5,7,11,14H,1-2,4,6,8-10,12H2,(H,21,24)
InChIKeyLRBYWOARDIEDAK-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.42
Rot. Bonds3

About 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 56559244) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID56559244
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NC1CCCOC1)c1nn(-c2cccc(Br)c2)c2c1CCCC2
InChIInChI=1S/C19H22BrN3O2/c20-13-5-3-7-15(11-13)23-17-9-2-1-8-16(17)18(22-23)19(24)21-14-6-4-10-25-12-14/h3,5,7,11,14H,1-2,4,6,8-10,12H2,(H,21,24)
InChIKeyLRBYWOARDIEDAK-UHFFFAOYSA-N
XLogP3.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 56559244) is 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(NC1CCCOC1)c1nn(-c2cccc(Br)c2)c2c1CCCC2.
What is the InChIKey of 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is LRBYWOARDIEDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c20-13-5-3-7-15(11-13)23-17-9-2-1-8-16(17)18(22-23)19(24)21-14-6-4-10-25-12-14/h3,5,7,11,14H,1-2,4,6,8-10,12H2,(H,21,24).
What are the key properties of 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 404.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 56559244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).