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

C17H17ClN4O — CID 2084602

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)NC(C)C
InChIInChI=1S/C17H17ClN4O/c1-11(2)20-17(23)13(10-19)9-15-12(3)21-22(16(15)18)14-7-5-4-6-8-14/h4-9,11H,1-3H3,(H,20,23)/b13-9+
InChIKeyHWGKZECAADYFIB-UKTHLTGXSA-N
MW328.80 g/mol
LogP3.27
Rot. Bonds4

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

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 2084602) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID2084602
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)NC(C)C
InChIInChI=1S/C17H17ClN4O/c1-11(2)20-17(23)13(10-19)9-15-12(3)21-22(16(15)18)14-7-5-4-6-8-14/h4-9,11H,1-3H3,(H,20,23)/b13-9+
InChIKeyHWGKZECAADYFIB-UKTHLTGXSA-N
XLogP3.27
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide (CID 2084602) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)NC(C)C.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is HWGKZECAADYFIB-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-11(2)20-17(23)13(10-19)9-15-12(3)21-22(16(15)18)14-7-5-4-6-8-14/h4-9,11H,1-3H3,(H,20,23)/b13-9+.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 328.80 g/mol, XLogP of 3.27, 4 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-propan-2-ylprop-2-enamide is sourced from PubChem (CID 2084602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).