(E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine

C21H28N6O — CID 155773331

IUPAC(E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESCOc1ncccc1/C=C/C(NCc1cnn(C)c1)=C1\CC(C)=NN1C(C)C
InChIInChI=1S/C21H28N6O/c1-15(2)27-20(11-16(3)25-27)19(23-12-17-13-24-26(4)14-17)9-8-18-7-6-10-22-21(18)28-5/h6-10,13-15,23H,11-12H2,1-5H3/b9-8+,20-19-
InChIKeyJHGCAWXOMLLFMA-GGXOMMRWSA-N
MW380.50 g/mol
LogP3.33
Rot. Bonds7

About (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine

(E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine (PubChem CID 155773331) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
PubChem CID155773331
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESCOc1ncccc1/C=C/C(NCc1cnn(C)c1)=C1\CC(C)=NN1C(C)C
InChIInChI=1S/C21H28N6O/c1-15(2)27-20(11-16(3)25-27)19(23-12-17-13-24-26(4)14-17)9-8-18-7-6-10-22-21(18)28-5/h6-10,13-15,23H,11-12H2,1-5H3/b9-8+,20-19-
InChIKeyJHGCAWXOMLLFMA-GGXOMMRWSA-N
XLogP3.33
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine with MolForge

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Related Compounds

1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 16187264
(2S)-1-(4-methylpyrazol-1-yl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 95289236
US11026923, Example 183
CID 155642144
US11026923, Example 9
CID 155773324
US11026923, Example 67
CID 155773325
US11026923, Example 68
CID 155773334
US11026923, Example 60
CID 155773336
N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-methylpyridin-2-yl)ethanamine
CID 16192331
2-methoxy-4-(5-piperidin-4-yl-1H-pyrazol-3-yl)pyridine
CID 176376030
N-[(1-ethylpyrazol-4-yl)-pyridin-3-ylmethyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 56672644
US10034861, Example 175
CID 132273467

Frequently Asked Questions

What is the IUPAC name of (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine (CID 155773331) is (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine is COc1ncccc1/C=C/C(NCc1cnn(C)c1)=C1\CC(C)=NN1C(C)C.
What is the InChIKey of (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is JHGCAWXOMLLFMA-GGXOMMRWSA-N. The full InChI is InChI=1S/C21H28N6O/c1-15(2)27-20(11-16(3)25-27)19(23-12-17-13-24-26(4)14-17)9-8-18-7-6-10-22-21(18)28-5/h6-10,13-15,23H,11-12H2,1-5H3/b9-8+,20-19-.
What are the key properties of (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
(E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 380.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1Z)-3-(2-methoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 155773331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).