3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide

C21H21N3O2 — CID 91942509

IUPAC3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCc2nn(-c3ccccc3)c3c2CCC3)o1
InChIInChI=1S/C21H21N3O2/c1-15-10-11-17(26-15)12-13-21(25)22-14-19-18-8-5-9-20(18)24(23-19)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,22,25)
InChIKeyXWWIZZDQYJDIIL-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.59
Rot. Bonds5

About 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide

3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide (PubChem CID 91942509) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide
PubChem CID91942509
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCc2nn(-c3ccccc3)c3c2CCC3)o1
InChIInChI=1S/C21H21N3O2/c1-15-10-11-17(26-15)12-13-21(25)22-14-19-18-8-5-9-20(18)24(23-19)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,22,25)
InChIKeyXWWIZZDQYJDIIL-UHFFFAOYSA-N
XLogP3.59
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide (CID 91942509) is 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide is Cc1ccc(C=CC(=O)NCc2nn(-c3ccccc3)c3c2CCC3)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide?
The InChIKey is XWWIZZDQYJDIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-10-11-17(26-15)12-13-21(25)22-14-19-18-8-5-9-20(18)24(23-19)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,22,25).
What are the key properties of 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide?
3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 91942509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).