2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol

C20H22N4O4 — CID 119108720

IUPAC2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCCOCCO)cc1
InChIInChI=1S/C20H22N4O4/c25-11-13-28-12-10-21-14-17-15-23(18-4-2-1-3-5-18)22-20(17)16-6-8-19(9-7-16)24(26)27/h1-9,15,21,25H,10-14H2
InChIKeyKNUHBWGHGSXPLM-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.55
Rot. Bonds10

About 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol

2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol (PubChem CID 119108720) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
PubChem CID119108720
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCCOCCO)cc1
InChIInChI=1S/C20H22N4O4/c25-11-13-28-12-10-21-14-17-15-23(18-4-2-1-3-5-18)22-20(17)16-6-8-19(9-7-16)24(26)27/h1-9,15,21,25H,10-14H2
InChIKeyKNUHBWGHGSXPLM-UHFFFAOYSA-N
XLogP2.55
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
CID 24552419
N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 119108573
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
2-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylamino]ethanol
CID 71688046
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56543664
N-[2-(2-hydroxyethoxy)ethyl]-1,3-diphenylpyrazole-4-sulfonamide
CID 42349187

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol (CID 119108720) is 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCCOCCO)cc1.
What is the InChIKey of 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol?
The InChIKey is KNUHBWGHGSXPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-11-13-28-12-10-21-14-17-15-23(18-4-2-1-3-5-18)22-20(17)16-6-8-19(9-7-16)24(26)27/h1-9,15,21,25H,10-14H2.
What are the key properties of 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol?
2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol has a molecular weight of 382.42 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 119108720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).