N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline

C13H17N3O — CID 19619268

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline
SMILESCCn1nccc1CNc1ccc(OC)cc1
InChIInChI=1S/C13H17N3O/c1-3-16-12(8-9-15-16)10-14-11-4-6-13(17-2)7-5-11/h4-9,14H,3,10H2,1-2H3
InChIKeyUPRWVEDRXWYHLF-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.52
Rot. Bonds5

About N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline

N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline (PubChem CID 19619268) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline
PubChem CID19619268
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline
SMILESCCn1nccc1CNc1ccc(OC)cc1
InChIInChI=1S/C13H17N3O/c1-3-16-12(8-9-15-16)10-14-11-4-6-13(17-2)7-5-11/h4-9,14H,3,10H2,1-2H3
InChIKeyUPRWVEDRXWYHLF-UHFFFAOYSA-N
XLogP2.52
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline (CID 19619268) is N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline is CCn1nccc1CNc1ccc(OC)cc1.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline?
The InChIKey is UPRWVEDRXWYHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-16-12(8-9-15-16)10-14-11-4-6-13(17-2)7-5-11/h4-9,14H,3,10H2,1-2H3.
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline?
N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline has a molecular weight of 231.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 19619268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).