butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate

C18H19N3O2 — CID 75413608

IUPACbutyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C18H19N3O2/c1-3-4-9-23-18(22)15(11-19)10-16-12-20-21-17(16)14-7-5-13(2)6-8-14/h5-8,10,12H,3-4,9H2,1-2H3,(H,20,21)/b15-10+
InChIKeyFWVJBEPAKKLKFZ-XNTDXEJSSA-N
MW309.37 g/mol
LogP3.64
Rot. Bonds6

About butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate

butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate (PubChem CID 75413608) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate
PubChem CID75413608
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Namebutyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccc(C)cc1
InChIInChI=1S/C18H19N3O2/c1-3-4-9-23-18(22)15(11-19)10-16-12-20-21-17(16)14-7-5-13(2)6-8-14/h5-8,10,12H,3-4,9H2,1-2H3,(H,20,21)/b15-10+
InChIKeyFWVJBEPAKKLKFZ-XNTDXEJSSA-N
XLogP3.64
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate?
The IUPAC name of butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate (CID 75413608) is butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate is CCCCOC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccc(C)cc1.
What is the InChIKey of butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate?
The InChIKey is FWVJBEPAKKLKFZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-3-4-9-23-18(22)15(11-19)10-16-12-20-21-17(16)14-7-5-13(2)6-8-14/h5-8,10,12H,3-4,9H2,1-2H3,(H,20,21)/b15-10+.
What are the key properties of butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate?
butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate has a molecular weight of 309.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 75413608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).