(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide

C18H14F5N5O — CID 6208824

IUPAC(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cn1
InChIInChI=1S/C18H14F5N5O/c1-2-27-8-10(7-24-27)3-4-13(29)25-12-5-6-28(26-12)9-11-14(19)16(21)18(23)17(22)15(11)20/h3-8H,2,9H2,1H3,(H,25,26,29)/b4-3+
InChIKeySEAXSJMHQPCMPS-ONEGZZNKSA-N
MW411.33 g/mol
LogP3.50
Rot. Bonds6

About (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide

(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 6208824) has the molecular formula C18H14F5N5O and a molecular weight of 411.33 g/mol. Its IUPAC name is (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
PubChem CID6208824
Molecular FormulaC18H14F5N5O
Molecular Weight411.33 g/mol
Exact Mass411.11
IUPAC Name(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cn1
InChIInChI=1S/C18H14F5N5O/c1-2-27-8-10(7-24-27)3-4-13(29)25-12-5-6-28(26-12)9-11-14(19)16(21)18(23)17(22)15(11)20/h3-8H,2,9H2,1H3,(H,25,26,29)/b4-3+
InChIKeySEAXSJMHQPCMPS-ONEGZZNKSA-N
XLogP3.50
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide (CID 6208824) is (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cn1.
What is the InChIKey of (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The InChIKey is SEAXSJMHQPCMPS-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H14F5N5O/c1-2-27-8-10(7-24-27)3-4-13(29)25-12-5-6-28(26-12)9-11-14(19)16(21)18(23)17(22)15(11)20/h3-8H,2,9H2,1H3,(H,25,26,29)/b4-3+.
What are the key properties of (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 411.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 6208824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).