N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline

C13H15N3O — CID 106935387

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline
SMILESC=Cn1cc(CNc2ccc(OC)cc2)cn1
InChIInChI=1S/C13H15N3O/c1-3-16-10-11(9-15-16)8-14-12-4-6-13(17-2)7-5-12/h3-7,9-10,14H,1,8H2,2H3
InChIKeySXFQNMQFWZGXKW-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.60
Rot. Bonds5

About N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline

N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline (PubChem CID 106935387) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline
PubChem CID106935387
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline
SMILESC=Cn1cc(CNc2ccc(OC)cc2)cn1
InChIInChI=1S/C13H15N3O/c1-3-16-10-11(9-15-16)8-14-12-4-6-13(17-2)7-5-12/h3-7,9-10,14H,1,8H2,2H3
InChIKeySXFQNMQFWZGXKW-UHFFFAOYSA-N
XLogP2.60
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

N-[(1-ethenylpyrazol-4-yl)methyl]-4-propylaniline
CID 106935518
ethyl 4-[(1-ethenylpyrazol-4-yl)methylamino]benzoate
CID 106935650
4-[(1-ethenylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 106935292
N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline
CID 106936091
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 106935285
N-[(1-ethenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 106936467
N-[(1-ethenylpyrazol-4-yl)methyl]quinolin-6-amine
CID 106936812
3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106936031
N-[(1-ethenylpyrazol-4-yl)methyl]-2,5-dimethylpyrrol-1-amine
CID 106937029
N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 106936642
2-chloro-5-[(1-ethenylpyrazol-4-yl)methylamino]-N-methylbenzamide
CID 106936516
2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile
CID 106936147

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline (CID 106935387) is N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline is C=Cn1cc(CNc2ccc(OC)cc2)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline?
The InChIKey is SXFQNMQFWZGXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-16-10-11(9-15-16)8-14-12-4-6-13(17-2)7-5-12/h3-7,9-10,14H,1,8H2,2H3.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline?
N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline has a molecular weight of 229.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 106935387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).