4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol

C14H18N4O3 — CID 66011621

IUPAC4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCc1ccc(O)cc1
InChIInChI=1S/C14H18N4O3/c1-3-17-14(13(18(20)21)10(2)16-17)15-9-8-11-4-6-12(19)7-5-11/h4-7,15,19H,3,8-9H2,1-2H3
InChIKeyLLERGDJFVGXJTN-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.48
Rot. Bonds6

About 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol

4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol (PubChem CID 66011621) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
PubChem CID66011621
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCc1ccc(O)cc1
InChIInChI=1S/C14H18N4O3/c1-3-17-14(13(18(20)21)10(2)16-17)15-9-8-11-4-6-12(19)7-5-11/h4-7,15,19H,3,8-9H2,1-2H3
InChIKeyLLERGDJFVGXJTN-UHFFFAOYSA-N
XLogP2.48
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.48
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

N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66011658
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66015387
1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
CID 66012775
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
N-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]acetamide
CID 66012195
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 66011244
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
CID 66012370
1-ethyl-3-methyl-N-[(3-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 66011614
1-ethyl-3-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-5-amine
CID 82944468

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol?
The IUPAC name of 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol (CID 66011621) is 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol?
The canonical SMILES for 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol is CCn1nc(C)c([N+](=O)[O-])c1NCCc1ccc(O)cc1.
What is the InChIKey of 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol?
The InChIKey is LLERGDJFVGXJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-17-14(13(18(20)21)10(2)16-17)15-9-8-11-4-6-12(19)7-5-11/h4-7,15,19H,3,8-9H2,1-2H3.
What are the key properties of 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol?
4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol has a molecular weight of 290.32 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol is sourced from PubChem (CID 66011621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).