3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline

C17H17N3O — CID 54852298

IUPAC3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline
SMILESCCOc1ccccc1-c1cc(-c2cccc(N)c2)n[nH]1
InChIInChI=1S/C17H17N3O/c1-2-21-17-9-4-3-8-14(17)16-11-15(19-20-16)12-6-5-7-13(18)10-12/h3-11H,2,18H2,1H3,(H,19,20)
InChIKeyHBDQFLVLGHJMLC-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.72
Rot. Bonds4

About 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline

3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline (PubChem CID 54852298) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline
PubChem CID54852298
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline
SMILESCCOc1ccccc1-c1cc(-c2cccc(N)c2)n[nH]1
InChIInChI=1S/C17H17N3O/c1-2-21-17-9-4-3-8-14(17)16-11-15(19-20-16)12-6-5-7-13(18)10-12/h3-11H,2,18H2,1H3,(H,19,20)
InChIKeyHBDQFLVLGHJMLC-UHFFFAOYSA-N
XLogP3.72
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.72
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

3-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]aniline
CID 43667895
3-(3-aminophenyl)-4-ethoxyaniline
CID 68787828
3-(5-ethoxy-1,2-oxazol-3-yl)aniline
CID 154683118
2-[3-(2-propoxyphenyl)-1H-pyrazol-5-yl]aniline
CID 54852189
5-(2-ethylphenyl)-3-[3-[5-(2-ethylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529548
4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline
CID 54853323
4-methoxy-3-(3-phenyl-1H-pyrazol-5-yl)aniline
CID 58195321
4-ethoxy-3-(5-methyl-1H-pyrazol-3-yl)aniline
CID 166276038
3-[2-(2-methoxyethoxy)phenyl]aniline
CID 104660805
5-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 115533139
2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline
CID 54852372
1-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-amine
CID 114697742

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline?
The IUPAC name of 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline (CID 54852298) is 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline?
The canonical SMILES for 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline is CCOc1ccccc1-c1cc(-c2cccc(N)c2)n[nH]1.
What is the InChIKey of 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline?
The InChIKey is HBDQFLVLGHJMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-21-17-9-4-3-8-14(17)16-11-15(19-20-16)12-6-5-7-13(18)10-12/h3-11H,2,18H2,1H3,(H,19,20).
What are the key properties of 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline?
3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 54852298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).