4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid

C14H19N3O4 — CID 115438222

IUPAC4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCn1nccc1/C=C/C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H19N3O4/c1-17-11(4-7-16-17)2-3-12(18)15-10-14(13(19)20)5-8-21-9-6-14/h2-4,7H,5-6,8-10H2,1H3,(H,15,18)(H,19,20)/b3-2+
InChIKeyGGWWGSUEIBMQDU-NSCUHMNNSA-N
MW293.32 g/mol
LogP0.43
Rot. Bonds5

About 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438222) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID115438222
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCn1nccc1/C=C/C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H19N3O4/c1-17-11(4-7-16-17)2-3-12(18)15-10-14(13(19)20)5-8-21-9-6-14/h2-4,7H,5-6,8-10H2,1H3,(H,15,18)(H,19,20)/b3-2+
InChIKeyGGWWGSUEIBMQDU-NSCUHMNNSA-N
XLogP0.43
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.43
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

1-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
CID 43360673
(E)-N-(3-ethyl-2-hydroxypentyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770651
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77111052
(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 79039955
N-(2,3-dihydroxy-2-methylpropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 77113854
3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77058412
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311973
1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435589
ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate
CID 76930231
(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 79009145

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid (CID 115438222) is 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid is Cn1nccc1/C=C/C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is GGWWGSUEIBMQDU-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-17-11(4-7-16-17)2-3-12(18)15-10-14(13(19)20)5-8-21-9-6-14/h2-4,7H,5-6,8-10H2,1H3,(H,15,18)(H,19,20)/b3-2+.
What are the key properties of 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).