3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline

C21H25N3O2 — CID 54851930

IUPAC3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
SMILESCC(C)CCOc1ccc(-c2cc(COc3cccc(N)c3)[nH]n2)cc1
InChIInChI=1S/C21H25N3O2/c1-15(2)10-11-25-19-8-6-16(7-9-19)21-13-18(23-24-21)14-26-20-5-3-4-17(22)12-20/h3-9,12-13,15H,10-11,14,22H2,1-2H3,(H,23,24)
InChIKeyOSVFYCCWRFYWCT-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.66
Rot. Bonds8

About 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline

3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline (PubChem CID 54851930) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
PubChem CID54851930
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
SMILESCC(C)CCOc1ccc(-c2cc(COc3cccc(N)c3)[nH]n2)cc1
InChIInChI=1S/C21H25N3O2/c1-15(2)10-11-25-19-8-6-16(7-9-19)21-13-18(23-24-21)14-26-20-5-3-4-17(22)12-20/h3-9,12-13,15H,10-11,14,22H2,1-2H3,(H,23,24)
InChIKeyOSVFYCCWRFYWCT-UHFFFAOYSA-N
XLogP4.66
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[3-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852082
4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852303
3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
CID 54853371
2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852939
2-[[3-[4-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853017
2-[[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852240
3-[3-(4-methylpentoxy)propoxy]aniline
CID 43366169
5-[(4-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-amine
CID 82082161
3-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
CID 54853417
2-[[3-[3-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853248
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
The IUPAC name of 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline (CID 54851930) is 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline.
What is the SMILES notation for 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
The canonical SMILES for 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline is CC(C)CCOc1ccc(-c2cc(COc3cccc(N)c3)[nH]n2)cc1.
What is the InChIKey of 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
The InChIKey is OSVFYCCWRFYWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15(2)10-11-25-19-8-6-16(7-9-19)21-13-18(23-24-21)14-26-20-5-3-4-17(22)12-20/h3-9,12-13,15H,10-11,14,22H2,1-2H3,(H,23,24).
What are the key properties of 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline has a molecular weight of 351.45 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline is sourced from PubChem (CID 54851930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).