methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline

C13H17N3O2 — CID 153387358

IUPACmethyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline
SMILESCOC=O.Cc1ccc(N)c(-c2cnn(C)c2)c1
InChIInChI=1S/C11H13N3.C2H4O2/c1-8-3-4-11(12)10(5-8)9-6-13-14(2)7-9;1-4-2-3/h3-7H,12H2,1-2H3;2H,1H3
InChIKeyWXBALTFJEUSINN-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.77
Rot. Bonds2

About methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline

methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline (PubChem CID 153387358) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Namemethyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline
PubChem CID153387358
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline
SMILESCOC=O.Cc1ccc(N)c(-c2cnn(C)c2)c1
InChIInChI=1S/C11H13N3.C2H4O2/c1-8-3-4-11(12)10(5-8)9-6-13-14(2)7-9;1-4-2-3/h3-7H,12H2,1-2H3;2H,1H3
InChIKeyWXBALTFJEUSINN-UHFFFAOYSA-N
XLogP1.77
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline?
The IUPAC name of methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline (CID 153387358) is methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline is COC=O.Cc1ccc(N)c(-c2cnn(C)c2)c1.
What is the InChIKey of methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline?
The InChIKey is WXBALTFJEUSINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.C2H4O2/c1-8-3-4-11(12)10(5-8)9-6-13-14(2)7-9;1-4-2-3/h3-7H,12H2,1-2H3;2H,1H3.
What are the key properties of methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline?
methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline has a molecular weight of 247.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 153387358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).