(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide

C17H15ClN4O — CID 2379230

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C17H15ClN4O/c1-3-9-20-17(23)13(11-19)10-15-12(2)21-22(16(15)18)14-7-5-4-6-8-14/h3-8,10H,1,9H2,2H3,(H,20,23)/b13-10+
InChIKeyIUXSSXAYWVSULX-JLHYYAGUSA-N
MW326.79 g/mol
LogP3.04
Rot. Bonds5

About (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide (PubChem CID 2379230) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
PubChem CID2379230
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C17H15ClN4O/c1-3-9-20-17(23)13(11-19)10-15-12(2)21-22(16(15)18)14-7-5-4-6-8-14/h3-8,10H,1,9H2,2H3,(H,20,23)/b13-10+
InChIKeyIUXSSXAYWVSULX-JLHYYAGUSA-N
XLogP3.04
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide (CID 2379230) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide?
The InChIKey is IUXSSXAYWVSULX-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-3-9-20-17(23)13(11-19)10-15-12(2)21-22(16(15)18)14-7-5-4-6-8-14/h3-8,10H,1,9H2,2H3,(H,20,23)/b13-10+.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide has a molecular weight of 326.79 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 2379230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).