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

C14H18N4O3 — CID 66015387

IUPAC4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
SMILESCCc1nn(C)c(NCCc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-3-12-13(18(20)21)14(17(2)16-12)15-9-8-10-4-6-11(19)7-5-10/h4-7,15,19H,3,8-9H2,1-2H3
InChIKeyHIRMWSFAJYNDBJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.25
Rot. Bonds6

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

4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol (PubChem CID 66015387) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
PubChem CID66015387
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
SMILESCCc1nn(C)c(NCCc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-3-12-13(18(20)21)14(17(2)16-12)15-9-8-10-4-6-11(19)7-5-10/h4-7,15,19H,3,8-9H2,1-2H3
InChIKeyHIRMWSFAJYNDBJ-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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

4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66011621
3-ethyl-1-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitropyrazol-5-amine
CID 104626425
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441516
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylpropanamide
CID 66015582
2-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-methylpropane-1,2-diamine
CID 66016810

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol?
The IUPAC name of 4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol (CID 66015387) is 4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol?
The canonical SMILES for 4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol is CCc1nn(C)c(NCCc2ccc(O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol?
The InChIKey is HIRMWSFAJYNDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-12-13(18(20)21)14(17(2)16-12)15-9-8-10-4-6-11(19)7-5-10/h4-7,15,19H,3,8-9H2,1-2H3.
What are the key properties of 4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol?
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol has a molecular weight of 290.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol is sourced from PubChem (CID 66015387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).