[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol

C15H20N4O4 — CID 133438795

IUPAC[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol
SMILESCCc1nn(C)c(OC)c1CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O4/c1-4-12-11(15(23-3)18(2)17-12)8-16-13-7-10(9-20)5-6-14(13)19(21)22/h5-7,16,20H,4,8-9H2,1-3H3
InChIKeyFZZHXZWOJNWMGI-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.00
Rot. Bonds7

About [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol

[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol (PubChem CID 133438795) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol
PubChem CID133438795
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol
SMILESCCc1nn(C)c(OC)c1CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O4/c1-4-12-11(15(23-3)18(2)17-12)8-16-13-7-10(9-20)5-6-14(13)19(21)22/h5-7,16,20H,4,8-9H2,1-3H3
InChIKeyFZZHXZWOJNWMGI-UHFFFAOYSA-N
XLogP2.00
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 122159788
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
CID 133445731
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133445591
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-fluoro-4-nitroaniline
CID 133445757
2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133445565
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 133445726
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 133445835
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol
CID 133437637
1-[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-methylsulfonylphenyl]ethanone
CID 133463115

Frequently Asked Questions

What is the IUPAC name of [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol?
The IUPAC name of [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol (CID 133438795) is [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol is CCc1nn(C)c(OC)c1CNc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol?
The InChIKey is FZZHXZWOJNWMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-4-12-11(15(23-3)18(2)17-12)8-16-13-7-10(9-20)5-6-14(13)19(21)22/h5-7,16,20H,4,8-9H2,1-3H3.
What are the key properties of [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol?
[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol has a molecular weight of 320.35 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol is sourced from PubChem (CID 133438795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).