2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide

C16H20N4O3 — CID 71908562

IUPAC2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCc1ccc(C=CC(=O)NCC(Cc2cnn(C)c2)C(N)=O)o1
InChIInChI=1S/C16H20N4O3/c1-11-3-4-14(23-11)5-6-15(21)18-9-13(16(17)22)7-12-8-19-20(2)10-12/h3-6,8,10,13H,7,9H2,1-2H3,(H2,17,22)(H,18,21)
InChIKeyTVUVRYCIRJZSFZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.80
Rot. Bonds7

About 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide

2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 71908562) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID71908562
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCc1ccc(C=CC(=O)NCC(Cc2cnn(C)c2)C(N)=O)o1
InChIInChI=1S/C16H20N4O3/c1-11-3-4-14(23-11)5-6-15(21)18-9-13(16(17)22)7-12-8-19-20(2)10-12/h3-6,8,10,13H,7,9H2,1-2H3,(H2,17,22)(H,18,21)
InChIKeyTVUVRYCIRJZSFZ-UHFFFAOYSA-N
XLogP0.80
TPSA103.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 107474203
N-[(2R)-3-amino-2-[(1-methylpyrazol-4-yl)methyl]-3-oxopropyl]-2-chloro-4,5-dimethylbenzamide
CID 97348025
(E)-3-(5-methylfuran-2-yl)-N-[3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6074056
(2S)-2-[[(3-methoxyphenyl)carbamoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 97075482
3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide
CID 72690283
(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350
3-(5-methylfuran-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 4606451
2-[[(5-cyano-2-pyridinyl)amino]methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 71908160
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26456915
2-[(1-methylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methylamino]propanamide
CID 75449927
(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75534125
2-[(1-methylpyrazol-4-yl)methyl]-3-[(8-methylquinazolin-4-yl)amino]propanamide;hydrochloride
CID 167951649

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide (CID 71908562) is 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide is Cc1ccc(C=CC(=O)NCC(Cc2cnn(C)c2)C(N)=O)o1.
What is the InChIKey of 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is TVUVRYCIRJZSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-3-4-14(23-11)5-6-15(21)18-9-13(16(17)22)7-12-8-19-20(2)10-12/h3-6,8,10,13H,7,9H2,1-2H3,(H2,17,22)(H,18,21).
What are the key properties of 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide?
2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 316.36 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 71908562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).