2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol

C19H20N4O3 — CID 133477133

IUPAC2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
SMILESCc1nn(C)c(NCC(O)c2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3/c1-13-18(23(25)26)19(22(2)21-13)20-12-17(24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,20,24H,12H2,1-2H3
InChIKeyJSDORGZHOYGPOW-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.45
Rot. Bonds6

About 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol (PubChem CID 133477133) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol.

Molecular Properties

Compound Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
PubChem CID133477133
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
SMILESCc1nn(C)c(NCC(O)c2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3/c1-13-18(23(25)26)19(22(2)21-13)20-12-17(24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,20,24H,12H2,1-2H3
InChIKeyJSDORGZHOYGPOW-UHFFFAOYSA-N
XLogP3.45
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.45
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

1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
CID 82017057
(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 95620512
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 94664973
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 47072908

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol?
The IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol (CID 133477133) is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol.
What is the SMILES notation for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol?
The canonical SMILES for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol is Cc1nn(C)c(NCC(O)c2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol?
The InChIKey is JSDORGZHOYGPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-13-18(23(25)26)19(22(2)21-13)20-12-17(24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,20,24H,12H2,1-2H3.
What are the key properties of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol?
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol has a molecular weight of 352.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol is sourced from PubChem (CID 133477133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).