propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C20H20F3N5O2 — CID 121367881

IUPACpropan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(\C(=O)OC(C)C)c3cnn(C)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2/c1-12(2)30-19(29)17(15-8-25-27(4)9-15)10-28-11-24-18(26-28)14-5-13(3)6-16(7-14)20(21,22)23/h5-12H,1-4H3/b17-10-
InChIKeyZXJNKEDIUMDKHJ-YVLHZVERSA-N
MW419.41 g/mol
LogP3.96
Rot. Bonds5

About propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 121367881) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID121367881
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Namepropan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(\C(=O)OC(C)C)c3cnn(C)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O2/c1-12(2)30-19(29)17(15-8-25-27(4)9-15)10-28-11-24-18(26-28)14-5-13(3)6-16(7-14)20(21,22)23/h5-12H,1-4H3/b17-10-
InChIKeyZXJNKEDIUMDKHJ-YVLHZVERSA-N
XLogP3.96
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 121367881) is propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is Cc1cc(-c2ncn(/C=C(\C(=O)OC(C)C)c3cnn(C)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is ZXJNKEDIUMDKHJ-YVLHZVERSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-12(2)30-19(29)17(15-8-25-27(4)9-15)10-28-11-24-18(26-28)14-5-13(3)6-16(7-14)20(21,22)23/h5-12H,1-4H3/b17-10-.
What are the key properties of propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 419.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 121367881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).