(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide

C21H26N4O2 — CID 9205857

IUPAC(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide
SMILESCc1cc(/C=C/C(=O)N(C)Cc2ccco2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C21H26N4O2/c1-15(2)25-20(10-11-22-25)24-16(3)13-18(17(24)4)8-9-21(26)23(5)14-19-7-6-12-27-19/h6-13,15H,14H2,1-5H3/b9-8+
InChIKeyLLWOFUCXTLAYNH-CMDGGOBGSA-N
MW366.47 g/mol
LogP4.14
Rot. Bonds6

About (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide (PubChem CID 9205857) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide
PubChem CID9205857
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide
SMILESCc1cc(/C=C/C(=O)N(C)Cc2ccco2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C21H26N4O2/c1-15(2)25-20(10-11-22-25)24-16(3)13-18(17(24)4)8-9-21(26)23(5)14-19-7-6-12-27-19/h6-13,15H,14H2,1-5H3/b9-8+
InChIKeyLLWOFUCXTLAYNH-CMDGGOBGSA-N
XLogP4.14
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide (CID 9205857) is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide is Cc1cc(/C=C/C(=O)N(C)Cc2ccco2)c(C)n1-c1ccnn1C(C)C.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide?
The InChIKey is LLWOFUCXTLAYNH-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(2)25-20(10-11-22-25)24-16(3)13-18(17(24)4)8-9-21(26)23(5)14-19-7-6-12-27-19/h6-13,15H,14H2,1-5H3/b9-8+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide?
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide has a molecular weight of 366.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(furan-2-ylmethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 9205857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).