2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline

C18H19N3O2 — CID 22510883

IUPAC2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2-c2ccccc2)c(OC)c1
InChIInChI=1S/C18H19N3O2/c1-22-15-8-9-16(17(10-15)23-2)19-11-14-12-20-21-18(14)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3,(H,20,21)
InChIKeyRMHKKYYVQRNWOJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.71
Rot. Bonds6

About 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline

2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 22510883) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID22510883
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn[nH]c2-c2ccccc2)c(OC)c1
InChIInChI=1S/C18H19N3O2/c1-22-15-8-9-16(17(10-15)23-2)19-11-14-12-20-21-18(14)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3,(H,20,21)
InChIKeyRMHKKYYVQRNWOJ-UHFFFAOYSA-N
XLogP3.71
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.71
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 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline (CID 22510883) is 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline is COc1ccc(NCc2cn[nH]c2-c2ccccc2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is RMHKKYYVQRNWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-22-15-8-9-16(17(10-15)23-2)19-11-14-12-20-21-18(14)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3,(H,20,21).
What are the key properties of 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline?
2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 309.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 22510883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).