2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol

C12H14N4O3 — CID 103079907

IUPAC2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
SMILESCn1cc([N+](=O)[O-])c(NC(CO)c2ccccc2)n1
InChIInChI=1S/C12H14N4O3/c1-15-7-11(16(18)19)12(14-15)13-10(8-17)9-5-3-2-4-6-9/h2-7,10,17H,8H2,1H3,(H,13,14)
InChIKeyORHRHUWXHIJMAI-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.47
Rot. Bonds5

About 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol

2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol (PubChem CID 103079907) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol.

Molecular Properties

Compound Name2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
PubChem CID103079907
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
SMILESCn1cc([N+](=O)[O-])c(NC(CO)c2ccccc2)n1
InChIInChI=1S/C12H14N4O3/c1-15-7-11(16(18)19)12(14-15)13-10(8-17)9-5-3-2-4-6-9/h2-7,10,17H,8H2,1H3,(H,13,14)
InChIKeyORHRHUWXHIJMAI-UHFFFAOYSA-N
XLogP1.47
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.47
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

2-(2-nitroanilino)-2-phenylethanol
CID 24950496
N'-(1-methyl-4-nitropyrazol-3-yl)benzohydrazide
CID 3958331
1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine
CID 103079678
6-[(2-hydroxy-1-phenylethyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 63183154
1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
CID 103079739
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
4,4-dimethyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]pentanoic acid
CID 103079414
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide
CID 99701429
1-methyl-4-nitro-N-pent-4-en-2-ylpyrazol-3-amine
CID 103080103
N-(1-cyclopropylpropan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079936
N-(1-methoxy-3-methylbutan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079967

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol?
The IUPAC name of 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol (CID 103079907) is 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol.
What is the SMILES notation for 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol?
The canonical SMILES for 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol is Cn1cc([N+](=O)[O-])c(NC(CO)c2ccccc2)n1.
What is the InChIKey of 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol?
The InChIKey is ORHRHUWXHIJMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-7-11(16(18)19)12(14-15)13-10(8-17)9-5-3-2-4-6-9/h2-7,10,17H,8H2,1H3,(H,13,14).
What are the key properties of 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol?
2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol has a molecular weight of 262.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol is sourced from PubChem (CID 103079907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).