(Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid

C17H20N2O4 — CID 166722222

IUPAC(Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid
SMILESCO/C=C(\Oc1cc(-n2ccc(C(C)C)n2)ccc1C)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-11(2)14-7-8-19(18-14)13-6-5-12(3)15(9-13)23-16(10-22-4)17(20)21/h5-11H,1-4H3,(H,20,21)/b16-10-
InChIKeyOAFFOFQDEFZPNW-YBEGLDIGSA-N
MW316.36 g/mol
LogP3.26
Rot. Bonds6

About (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid

(Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid (PubChem CID 166722222) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid
PubChem CID166722222
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid
SMILESCO/C=C(\Oc1cc(-n2ccc(C(C)C)n2)ccc1C)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-11(2)14-7-8-19(18-14)13-6-5-12(3)15(9-13)23-16(10-22-4)17(20)21/h5-11H,1-4H3,(H,20,21)/b16-10-
InChIKeyOAFFOFQDEFZPNW-YBEGLDIGSA-N
XLogP3.26
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid?
The IUPAC name of (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid (CID 166722222) is (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid?
The canonical SMILES for (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid is CO/C=C(\Oc1cc(-n2ccc(C(C)C)n2)ccc1C)C(=O)O.
What is the InChIKey of (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid?
The InChIKey is OAFFOFQDEFZPNW-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11(2)14-7-8-19(18-14)13-6-5-12(3)15(9-13)23-16(10-22-4)17(20)21/h5-11H,1-4H3,(H,20,21)/b16-10-.
What are the key properties of (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid?
(Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid has a molecular weight of 316.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid is sourced from PubChem (CID 166722222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).