(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid

C17H14N4O3 — CID 2512413

IUPAC(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C17H14N4O3/c1-24-15-5-3-12(4-6-15)16-14(9-13(10-19)17(22)23)11-21(20-16)8-2-7-18/h3-6,9,11H,2,8H2,1H3,(H,22,23)/b13-9+
InChIKeyODANNFBJNWJEGE-UKTHLTGXSA-N
MW322.32 g/mol
LogP2.46
Rot. Bonds6

About (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid

(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 2512413) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID2512413
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C17H14N4O3/c1-24-15-5-3-12(4-6-15)16-14(9-13(10-19)17(22)23)11-21(20-16)8-2-7-18/h3-6,9,11H,2,8H2,1H3,(H,22,23)/b13-9+
InChIKeyODANNFBJNWJEGE-UKTHLTGXSA-N
XLogP2.46
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid (CID 2512413) is (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid is COc1ccc(-c2nn(CCC#N)cc2/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is ODANNFBJNWJEGE-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-15-5-3-12(4-6-15)16-14(9-13(10-19)17(22)23)11-21(20-16)8-2-7-18/h3-6,9,11H,2,8H2,1H3,(H,22,23)/b13-9+.
What are the key properties of (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2512413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).