4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline

C14H18N4O3 — CID 106544716

IUPAC4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
SMILESCC(C)Oc1cc(NC(C)c2cn[nH]c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-9(2)21-14-6-12(4-5-13(14)18(19)20)17-10(3)11-7-15-16-8-11/h4-10,17H,1-3H3,(H,15,16)
InChIKeyUCMHHHGWLHLBLL-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.28
Rot. Bonds6

About 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline

4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline (PubChem CID 106544716) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
PubChem CID106544716
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
SMILESCC(C)Oc1cc(NC(C)c2cn[nH]c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-9(2)21-14-6-12(4-5-13(14)18(19)20)17-10(3)11-7-15-16-8-11/h4-10,17H,1-3H3,(H,15,16)
InChIKeyUCMHHHGWLHLBLL-UHFFFAOYSA-N
XLogP3.28
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106214049
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 114265813
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106214055
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The IUPAC name of 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline (CID 106544716) is 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline is CC(C)Oc1cc(NC(C)c2cn[nH]c2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The InChIKey is UCMHHHGWLHLBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9(2)21-14-6-12(4-5-13(14)18(19)20)17-10(3)11-7-15-16-8-11/h4-10,17H,1-3H3,(H,15,16).
What are the key properties of 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline has a molecular weight of 290.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 106544716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).