4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline

C13H17N3O — CID 82474929

IUPAC4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline
SMILESCc1[nH]nc(CCOc2ccc(N)cc2)c1C
InChIInChI=1S/C13H17N3O/c1-9-10(2)15-16-13(9)7-8-17-12-5-3-11(14)4-6-12/h3-6H,7-8,14H2,1-2H3,(H,15,16)
InChIKeySTYKMCVPYGMYEB-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.23
Rot. Bonds4

About 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline

4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline (PubChem CID 82474929) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline
PubChem CID82474929
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline
SMILESCc1[nH]nc(CCOc2ccc(N)cc2)c1C
InChIInChI=1S/C13H17N3O/c1-9-10(2)15-16-13(9)7-8-17-12-5-3-11(14)4-6-12/h3-6H,7-8,14H2,1-2H3,(H,15,16)
InChIKeySTYKMCVPYGMYEB-UHFFFAOYSA-N
XLogP2.23
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenoxy)-N-(4,5-dimethyl-1H-pyrazol-3-yl)acetamide
CID 104616438
N-[2-(4-aminophenoxy)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 63237930
4-[2-(5-methyl-1H-imidazol-2-yl)ethoxy]aniline
CID 82471920
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
2-(4-aminophenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 55124971
4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethoxy]aniline
CID 82472359
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[4-[4-[2-(4-aminophenoxy)ethoxy]phenyl]phenyl]aniline
CID 145159211
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
CID 2057777
3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole
CID 2057791
4-(2-ethoxyethoxy)aniline
CID 16641299

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline?
The IUPAC name of 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline (CID 82474929) is 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline?
The canonical SMILES for 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline is Cc1[nH]nc(CCOc2ccc(N)cc2)c1C.
What is the InChIKey of 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline?
The InChIKey is STYKMCVPYGMYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-10(2)15-16-13(9)7-8-17-12-5-3-11(14)4-6-12/h3-6H,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline?
4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline has a molecular weight of 231.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethoxy]aniline is sourced from PubChem (CID 82474929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).