3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline

C13H17N3O2 — CID 70343706

IUPAC3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline
SMILESCOC(OC)c1cc(-c2cccc(N)c2)n(C)n1
InChIInChI=1S/C13H17N3O2/c1-16-12(9-5-4-6-10(14)7-9)8-11(15-16)13(17-2)18-3/h4-8,13H,14H2,1-3H3
InChIKeyHRCULCUCDHAOSF-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.96
Rot. Bonds4

About 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline

3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline (PubChem CID 70343706) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline
PubChem CID70343706
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline
SMILESCOC(OC)c1cc(-c2cccc(N)c2)n(C)n1
InChIInChI=1S/C13H17N3O2/c1-16-12(9-5-4-6-10(14)7-9)8-11(15-16)13(17-2)18-3/h4-8,13H,14H2,1-3H3
InChIKeyHRCULCUCDHAOSF-UHFFFAOYSA-N
XLogP1.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Cizolirtine
CID 132412
Cizolirtine, (+)-
CID 3037765
(1-Methyl-5-phenyl-1H-pyrazol-3-yl)methanol
CID 14354447
5-(1,4-Dioxaspiro[4.6]undecan-3-yl)-1-methyl-3-phenylpyrazole
CID 155510464
5-(1,4-Dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole
CID 155532952
Het-DPD-13a
CID 155557363
Ethanamine, N,N-dimethyl-2-((S)-(1-methyl-1H-pyrazol-5-yl)phenylmethoxy)-
CID 10220803
3-(1,4-Dioxaspiro[4.5]decan-3-yl)-1-methyl-5-phenylpyrazole
CID 178306579
3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole
CID 58044442
5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-carboxaldehyde dimethyl acetal
CID 58694831
2,2,2-Trifluoroethanesulfonic acid {1-[3-(3-dimethoxymethyl-1-methyl-1h-pyrazol-5-yl)-phenyl]-1-methylethyl}-amide
CID 58757362
3-(1,1-Difluoropropoxymethyl)-1-methyl-5-phenylpyrazole
CID 68083986

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline?
The IUPAC name of 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline (CID 70343706) is 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline?
The canonical SMILES for 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline is COC(OC)c1cc(-c2cccc(N)c2)n(C)n1.
What is the InChIKey of 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline?
The InChIKey is HRCULCUCDHAOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-12(9-5-4-6-10(14)7-9)8-11(15-16)13(17-2)18-3/h4-8,13H,14H2,1-3H3.
What are the key properties of 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline?
3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline has a molecular weight of 247.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]aniline is sourced from PubChem (CID 70343706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).