2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol

C16H20BrN3O — CID 43752493

IUPAC2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESOCCn1ncc2c1CCCC2NCc1cccc(Br)c1
InChIInChI=1S/C16H20BrN3O/c17-13-4-1-3-12(9-13)10-18-15-5-2-6-16-14(15)11-19-20(16)7-8-21/h1,3-4,9,11,15,18,21H,2,5-8,10H2
InChIKeyOHJHSGQZWBFBPS-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.81
Rot. Bonds5

About 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol

2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol (PubChem CID 43752493) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
PubChem CID43752493
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESOCCn1ncc2c1CCCC2NCc1cccc(Br)c1
InChIInChI=1S/C16H20BrN3O/c17-13-4-1-3-12(9-13)10-18-15-5-2-6-16-14(15)11-19-20(16)7-8-21/h1,3-4,9,11,15,18,21H,2,5-8,10H2
InChIKeyOHJHSGQZWBFBPS-UHFFFAOYSA-N
XLogP2.81
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752494
2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride
CID 51133255
2-[4-[(1-ethenylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 106936420
(4S)-1-benzyl-N-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 34543294
2-[4-(2-methylpropylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752513
2-[4-[(5-bromopyrimidin-2-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 75370275
2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 63953086
2-[4-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 136579125
N-[(4-bromophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435391
N-benzyl-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247637
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 86772207
5-[[[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-carbonitrile
CID 115652694

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol (CID 43752493) is 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol is OCCn1ncc2c1CCCC2NCc1cccc(Br)c1.
What is the InChIKey of 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The InChIKey is OHJHSGQZWBFBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c17-13-4-1-3-12(9-13)10-18-15-5-2-6-16-14(15)11-19-20(16)7-8-21/h1,3-4,9,11,15,18,21H,2,5-8,10H2.
What are the key properties of 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol has a molecular weight of 350.26 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol is sourced from PubChem (CID 43752493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).