methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate

C18H17F3N2O4 — CID 162486593

IUPACmethyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate
SMILESC=C(c1ccn(-c2ccc(C)c(O/C(=C\OC)C(=O)OC)c2)n1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-11-5-6-13(9-15(11)27-16(10-25-3)17(24)26-4)23-8-7-14(22-23)12(2)18(19,20)21/h5-10H,2H2,1,3-4H3/b16-10-
InChIKeyPHPGJUWCGIKFDH-YBEGLDIGSA-N
MW382.34 g/mol
LogP3.80
Rot. Bonds6

About methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate

methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate (PubChem CID 162486593) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate
PubChem CID162486593
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Namemethyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate
SMILESC=C(c1ccn(-c2ccc(C)c(O/C(=C\OC)C(=O)OC)c2)n1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-11-5-6-13(9-15(11)27-16(10-25-3)17(24)26-4)23-8-7-14(22-23)12(2)18(19,20)21/h5-10H,2H2,1,3-4H3/b16-10-
InChIKeyPHPGJUWCGIKFDH-YBEGLDIGSA-N
XLogP3.80
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate?
The IUPAC name of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate (CID 162486593) is methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate is C=C(c1ccn(-c2ccc(C)c(O/C(=C\OC)C(=O)OC)c2)n1)C(F)(F)F.
What is the InChIKey of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate?
The InChIKey is PHPGJUWCGIKFDH-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-11-5-6-13(9-15(11)27-16(10-25-3)17(24)26-4)23-8-7-14(22-23)12(2)18(19,20)21/h5-10H,2H2,1,3-4H3/b16-10-.
What are the key properties of methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate?
methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate has a molecular weight of 382.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-methoxy-2-[2-methyl-5-[3-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]phenoxy]prop-2-enoate is sourced from PubChem (CID 162486593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).