2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride

C16H20Cl2N4O3 — CID 51133255

IUPAC2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(CNC2CCCc3c2cnn3CCO)ccc1Cl
InChIInChI=1S/C16H19ClN4O3.ClH/c17-13-5-4-11(8-16(13)21(23)24)9-18-14-2-1-3-15-12(14)10-19-20(15)6-7-22;/h4-5,8,10,14,18,22H,1-3,6-7,9H2;1H
InChIKeyDJRVDOAIFPUDAV-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.03
Rot. Bonds6

About 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride

2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride (PubChem CID 51133255) has the molecular formula C16H20Cl2N4O3 and a molecular weight of 387.27 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride
PubChem CID51133255
Molecular FormulaC16H20Cl2N4O3
Molecular Weight387.27 g/mol
Exact Mass386.09
IUPAC Name2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(CNC2CCCc3c2cnn3CCO)ccc1Cl
InChIInChI=1S/C16H19ClN4O3.ClH/c17-13-5-4-11(8-16(13)21(23)24)9-18-14-2-1-3-15-12(14)10-19-20(15)6-7-22;/h4-5,8,10,14,18,22H,1-3,6-7,9H2;1H
InChIKeyDJRVDOAIFPUDAV-UHFFFAOYSA-N
XLogP3.03
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752494
2-[4-[(1-ethenylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 106936420
2-[4-[(2,5-dimethoxyphenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 136579125
2-[4-(2-methylpropylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752513
2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 63953086
5-[[[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-carbonitrile
CID 115652694
1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 60811691
2-[4-(2,2-dimethoxyethylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 55234277
2-[4-[(3-ethylimidazol-4-yl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 66132580
(4S)-1-benzyl-N-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 34543294
(4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778561
2-[(4R)-4-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 52908787

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride (CID 51133255) is 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride is Cl.O=[N+]([O-])c1cc(CNC2CCCc3c2cnn3CCO)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride?
The InChIKey is DJRVDOAIFPUDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3.ClH/c17-13-5-4-11(8-16(13)21(23)24)9-18-14-2-1-3-15-12(14)10-19-20(15)6-7-22;/h4-5,8,10,14,18,22H,1-3,6-7,9H2;1H.
What are the key properties of 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride?
2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride has a molecular weight of 387.27 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-nitrophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 51133255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).