4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline

C23H21N3O — CID 54853486

IUPAC4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline
SMILESNc1ccc(-c2cc(-c3cccc(OCCc4ccccc4)c3)n[nH]2)cc1
InChIInChI=1S/C23H21N3O/c24-20-11-9-18(10-12-20)22-16-23(26-25-22)19-7-4-8-21(15-19)27-14-13-17-5-2-1-3-6-17/h1-12,15-16H,13-14,24H2,(H,25,26)
InChIKeyXSJKQLCCROHDKN-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.95
Rot. Bonds6

About 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline

4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline (PubChem CID 54853486) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline
PubChem CID54853486
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline
SMILESNc1ccc(-c2cc(-c3cccc(OCCc4ccccc4)c3)n[nH]2)cc1
InChIInChI=1S/C23H21N3O/c24-20-11-9-18(10-12-20)22-16-23(26-25-22)19-7-4-8-21(15-19)27-14-13-17-5-2-1-3-6-17/h1-12,15-16H,13-14,24H2,(H,25,26)
InChIKeyXSJKQLCCROHDKN-UHFFFAOYSA-N
XLogP4.95
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline
CID 54852372
2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853020
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529574
[3-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]methanamine
CID 54847277
4-[3-[4-(2-ethoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline
CID 54853247
4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852303
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-N-(3-phenylpropyl)benzamide
CID 46091667
6-[3-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-5-yl]-1H-benzimidazole
CID 44548465
3-(aminomethyl)-6-[3-(2-phenylethoxy)phenyl]pyrazine-2-carboxamide
CID 91210304
2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397662
2-[3-(2-phenylethoxy)phenoxy]ethylhydrazine
CID 170002736
3-(4-aminophenyl)-N-[3-(2-phenylethoxy)phenyl]propanamide
CID 54795311

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline?
The IUPAC name of 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline (CID 54853486) is 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline.
What is the SMILES notation for 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline?
The canonical SMILES for 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline is Nc1ccc(-c2cc(-c3cccc(OCCc4ccccc4)c3)n[nH]2)cc1.
What is the InChIKey of 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline?
The InChIKey is XSJKQLCCROHDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c24-20-11-9-18(10-12-20)22-16-23(26-25-22)19-7-4-8-21(15-19)27-14-13-17-5-2-1-3-6-17/h1-12,15-16H,13-14,24H2,(H,25,26).
What are the key properties of 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline?
4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline has a molecular weight of 355.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline is sourced from PubChem (CID 54853486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).