(E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine

C22H30N6O — CID 155773344

IUPAC(E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine
SMILESCCOc1ncccc1C/C=C(/NCc1cnn(C)c1)c1ccnn1C(C)CC
InChIInChI=1S/C22H30N6O/c1-5-17(3)28-21(11-13-25-28)20(24-14-18-15-26-27(4)16-18)10-9-19-8-7-12-23-22(19)29-6-2/h7-8,10-13,15-17,24H,5-6,9,14H2,1-4H3/b20-10+
InChIKeyXIDRGBXOXDHAGV-KEBDBYFISA-N
MW394.52 g/mol
LogP3.75
Rot. Bonds10

About (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine

(E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine (PubChem CID 155773344) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine
PubChem CID155773344
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name(E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine
SMILESCCOc1ncccc1C/C=C(/NCc1cnn(C)c1)c1ccnn1C(C)CC
InChIInChI=1S/C22H30N6O/c1-5-17(3)28-21(11-13-25-28)20(24-14-18-15-26-27(4)16-18)10-9-19-8-7-12-23-22(19)29-6-2/h7-8,10-13,15-17,24H,5-6,9,14H2,1-4H3/b20-10+
InChIKeyXIDRGBXOXDHAGV-KEBDBYFISA-N
XLogP3.75
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine?
The IUPAC name of (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine (CID 155773344) is (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine.
What is the SMILES notation for (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine?
The canonical SMILES for (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine is CCOc1ncccc1C/C=C(/NCc1cnn(C)c1)c1ccnn1C(C)CC.
What is the InChIKey of (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine?
The InChIKey is XIDRGBXOXDHAGV-KEBDBYFISA-N. The full InChI is InChI=1S/C22H30N6O/c1-5-17(3)28-21(11-13-25-28)20(24-14-18-15-26-27(4)16-18)10-9-19-8-7-12-23-22(19)29-6-2/h7-8,10-13,15-17,24H,5-6,9,14H2,1-4H3/b20-10+.
What are the key properties of (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine?
(E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine has a molecular weight of 394.52 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-butan-2-ylpyrazol-3-yl)-3-(2-ethoxy-3-pyridinyl)-N-[(1-methylpyrazol-4-yl)methyl]prop-1-en-1-amine is sourced from PubChem (CID 155773344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).