[2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C22H21N3O4 — CID 2121904

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NC2CC2)o1
InChIInChI=1S/C22H21N3O4/c1-15-7-11-19(29-15)22-16(13-25(24-22)18-5-3-2-4-6-18)8-12-21(27)28-14-20(26)23-17-9-10-17/h2-8,11-13,17H,9-10,14H2,1H3,(H,23,26)/b12-8+
InChIKeyQIUQUQUBBBGERE-XYOKQWHBSA-N
MW391.43 g/mol
LogP3.28
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2121904) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID2121904
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NC2CC2)o1
InChIInChI=1S/C22H21N3O4/c1-15-7-11-19(29-15)22-16(13-25(24-22)18-5-3-2-4-6-18)8-12-21(27)28-14-20(26)23-17-9-10-17/h2-8,11-13,17H,9-10,14H2,1H3,(H,23,26)/b12-8+
InChIKeyQIUQUQUBBBGERE-XYOKQWHBSA-N
XLogP3.28
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Methylfuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818637
Furan-2-carboxamide deriv., 7
CID 44236894
3-[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 876610
3-(2-furyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 977044
3,5-dimethyl 4-[3-(furan-2-yl)-1-phenyl-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 980133
N-benzyl-N-{[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-furamide
CID 1288057
4-[[3-(1-Benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121569
4-[Benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid
CID 2121573
isopropyl 3-(2-furyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2200688
3-(5-Methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 2412347
diethyl 4-[3-(2-furyl)-1-phenyl-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2891841
2-[5-(2-furyl)-3-methyl-1H-pyrazol-1-yl]-N-(3-phenylpropyl)acetamide
CID 5308195

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2121904) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NC2CC2)o1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is QIUQUQUBBBGERE-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15-7-11-19(29-15)22-16(13-25(24-22)18-5-3-2-4-6-18)8-12-21(27)28-14-20(26)23-17-9-10-17/h2-8,11-13,17H,9-10,14H2,1H3,(H,23,26)/b12-8+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 391.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2121904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).