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

C24H22N4O3 — CID 112796140

IUPAC2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCC(O)c2ccccc2)cc1
InChIInChI=1S/C24H22N4O3/c29-23(18-7-3-1-4-8-18)16-25-15-20-17-27(21-9-5-2-6-10-21)26-24(20)19-11-13-22(14-12-19)28(30)31/h1-14,17,23,25,29H,15-16H2
InChIKeyYUAPUTWUHFXZNF-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.27
Rot. Bonds8

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

2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol (PubChem CID 112796140) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
PubChem CID112796140
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCC(O)c2ccccc2)cc1
InChIInChI=1S/C24H22N4O3/c29-23(18-7-3-1-4-8-18)16-25-15-20-17-27(21-9-5-2-6-10-21)26-24(20)19-11-13-22(14-12-19)28(30)31/h1-14,17,23,25,29H,15-16H2
InChIKeyYUAPUTWUHFXZNF-UHFFFAOYSA-N
XLogP4.27
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.27
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'}

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Related Compounds

(1S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 51923545
2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
CID 119108720
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
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
1-(4-phenylphenyl)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]ethanol
CID 167756896
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55982904
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 24668182
2-[(2-chloro-5-nitrophenyl)methylamino]-1-phenylethanol
CID 43499152

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol?
The IUPAC name of 2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol (CID 112796140) is 2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol?
The canonical SMILES for 2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCC(O)c2ccccc2)cc1.
What is the InChIKey of 2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol?
The InChIKey is YUAPUTWUHFXZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c29-23(18-7-3-1-4-8-18)16-25-15-20-17-27(21-9-5-2-6-10-21)26-24(20)19-11-13-22(14-12-19)28(30)31/h1-14,17,23,25,29H,15-16H2.
What are the key properties of 2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol?
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol has a molecular weight of 414.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol is sourced from PubChem (CID 112796140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).