4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline

C16H16N4O — CID 43766035

IUPAC4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2-c2cccnc2)cc1
InChIInChI=1S/C16H16N4O/c1-21-15-6-4-14(5-7-15)18-10-13-11-19-20-16(13)12-3-2-8-17-9-12/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeyXVEDBLXUYSGAPI-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.09
Rot. Bonds5

About 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline

4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 43766035) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID43766035
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2-c2cccnc2)cc1
InChIInChI=1S/C16H16N4O/c1-21-15-6-4-14(5-7-15)18-10-13-11-19-20-16(13)12-3-2-8-17-9-12/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeyXVEDBLXUYSGAPI-UHFFFAOYSA-N
XLogP3.09
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline (CID 43766035) is 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline is COc1ccc(NCc2cn[nH]c2-c2cccnc2)cc1.
What is the InChIKey of 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is XVEDBLXUYSGAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-21-15-6-4-14(5-7-15)18-10-13-11-19-20-16(13)12-3-2-8-17-9-12/h2-9,11,18H,10H2,1H3,(H,19,20).
What are the key properties of 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 280.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43766035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).