2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol

C14H18N4O4 — CID 133448261

IUPAC2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol
SMILESCCc1nn(C)c(NCc2cccc(OC)c2O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-4-10-12(18(20)21)14(17(2)16-10)15-8-9-6-5-7-11(22-3)13(9)19/h5-7,15,19H,4,8H2,1-3H3
InChIKeyIWIMJUQHPNSODJ-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.22
Rot. Bonds6

About 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol

2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol (PubChem CID 133448261) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol
PubChem CID133448261
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol
SMILESCCc1nn(C)c(NCc2cccc(OC)c2O)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4/c1-4-10-12(18(20)21)14(17(2)16-10)15-8-9-6-5-7-11(22-3)13(9)19/h5-7,15,19H,4,8H2,1-3H3
InChIKeyIWIMJUQHPNSODJ-UHFFFAOYSA-N
XLogP2.22
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 114701038
3-ethyl-1-methyl-N-(2-naphthalen-1-yloxyethyl)-4-nitropyrazol-5-amine
CID 133441156
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66015387
N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018256
2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
CID 133448219
3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine
CID 133441187
2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
CID 81306899
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol (CID 133448261) is 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol is CCc1nn(C)c(NCc2cccc(OC)c2O)c1[N+](=O)[O-].
What is the InChIKey of 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol?
The InChIKey is IWIMJUQHPNSODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-4-10-12(18(20)21)14(17(2)16-10)15-8-9-6-5-7-11(22-3)13(9)19/h5-7,15,19H,4,8H2,1-3H3.
What are the key properties of 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol?
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol has a molecular weight of 306.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 133448261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).