3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

C13H17N3O2 — CID 54881496

IUPAC3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2ccn[nH]2)cc1OC
InChIInChI=1S/C13H17N3O2/c1-9(11-6-7-14-16-11)15-10-4-5-12(17-2)13(8-10)18-3/h4-9,15H,1-3H3,(H,14,16)
InChIKeyFWTDWOZUPHHSEE-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.60
Rot. Bonds5

About 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (PubChem CID 54881496) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
PubChem CID54881496
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2ccn[nH]2)cc1OC
InChIInChI=1S/C13H17N3O2/c1-9(11-6-7-14-16-11)15-10-4-5-12(17-2)13(8-10)18-3/h4-9,15H,1-3H3,(H,14,16)
InChIKeyFWTDWOZUPHHSEE-UHFFFAOYSA-N
XLogP2.60
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54968251
[2-ethoxy-5-[1-(1H-pyrazol-5-yl)ethylamino]phenyl]methanol
CID 54881622
3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972545
N-[1-(1H-pyrazol-5-yl)ethyl]pyrimidin-5-amine
CID 107587588
4-methoxy-3-[1-(1H-pyrazol-5-yl)ethylamino]benzoic acid
CID 63743971
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
N-[1-(1H-pyrazol-5-yl)ethyl]dibenzofuran-2-amine
CID 60972775
4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60971775
N-[1-(1H-pyrazol-5-yl)ethyl]quinolin-6-amine
CID 55097402
N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2H-tetrazol-5-yl)aniline
CID 54881777
1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 54881812
3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 79055182

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (CID 54881496) is 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is COc1ccc(NC(C)c2ccn[nH]2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The InChIKey is FWTDWOZUPHHSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(11-6-7-14-16-11)15-10-4-5-12(17-2)13(8-10)18-3/h4-9,15H,1-3H3,(H,14,16).
What are the key properties of 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline has a molecular weight of 247.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 54881496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).