(E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide

C18H16ClN3O2 — CID 71797314

IUPAC(E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide
SMILESCn1nc(CNC(=O)/C=C/c2ccccc2Cl)cc1-c1ccco1
InChIInChI=1S/C18H16ClN3O2/c1-22-16(17-7-4-10-24-17)11-14(21-22)12-20-18(23)9-8-13-5-2-3-6-15(13)19/h2-11H,12H2,1H3,(H,20,23)/b9-8+
InChIKeyYKLWZUFRVVVHOS-CMDGGOBGSA-N
MW341.80 g/mol
LogP3.66
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide (PubChem CID 71797314) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide
PubChem CID71797314
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide
SMILESCn1nc(CNC(=O)/C=C/c2ccccc2Cl)cc1-c1ccco1
InChIInChI=1S/C18H16ClN3O2/c1-22-16(17-7-4-10-24-17)11-14(21-22)12-20-18(23)9-8-13-5-2-3-6-15(13)19/h2-11H,12H2,1H3,(H,20,23)/b9-8+
InChIKeyYKLWZUFRVVVHOS-CMDGGOBGSA-N
XLogP3.66
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.66
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 (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide (CID 71797314) is (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide is Cn1nc(CNC(=O)/C=C/c2ccccc2Cl)cc1-c1ccco1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide?
The InChIKey is YKLWZUFRVVVHOS-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-22-16(17-7-4-10-24-17)11-14(21-22)12-20-18(23)9-8-13-5-2-3-6-15(13)19/h2-11H,12H2,1H3,(H,20,23)/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide has a molecular weight of 341.80 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 71797314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).