ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate

C20H20FN3O2 — CID 66860633

IUPACethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C2CC2)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C20H20FN3O2/c1-3-26-18(25)9-7-16-19(13-4-5-13)22-23(2)20(16)24-11-10-14-12-15(21)6-8-17(14)24/h6-13H,3-5H2,1-2H3/b9-7+
InChIKeyZUDHRXRCNIXKEF-VQHVLOKHSA-N
MW353.40 g/mol
LogP3.96
Rot. Bonds5

About ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate

ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 66860633) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate
PubChem CID66860633
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Nameethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C2CC2)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C20H20FN3O2/c1-3-26-18(25)9-7-16-19(13-4-5-13)22-23(2)20(16)24-11-10-14-12-15(21)6-8-17(14)24/h6-13H,3-5H2,1-2H3/b9-7+
InChIKeyZUDHRXRCNIXKEF-VQHVLOKHSA-N
XLogP3.96
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.96
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 ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate (CID 66860633) is ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C2CC2)nn(C)c1-n1ccc2cc(F)ccc21.
What is the InChIKey of ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is ZUDHRXRCNIXKEF-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-3-26-18(25)9-7-16-19(13-4-5-13)22-23(2)20(16)24-11-10-14-12-15(21)6-8-17(14)24/h6-13H,3-5H2,1-2H3/b9-7+.
What are the key properties of ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 353.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 66860633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).