(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide

C17H28ClN3O — CID 52516894

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(CCC)CCC)c1Cl
InChIInChI=1S/C17H28ClN3O/c1-5-8-13-21-17(18)15(14(4)19-21)9-10-16(22)20(11-6-2)12-7-3/h9-10H,5-8,11-13H2,1-4H3/b10-9+
InChIKeyGQYAAEFLHOAPSD-MDZDMXLPSA-N
MW325.88 g/mol
LogP4.31
Rot. Bonds9

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide (PubChem CID 52516894) has the molecular formula C17H28ClN3O and a molecular weight of 325.88 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
PubChem CID52516894
Molecular FormulaC17H28ClN3O
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(CCC)CCC)c1Cl
InChIInChI=1S/C17H28ClN3O/c1-5-8-13-21-17(18)15(14(4)19-21)9-10-16(22)20(11-6-2)12-7-3/h9-10H,5-8,11-13H2,1-4H3/b10-9+
InChIKeyGQYAAEFLHOAPSD-MDZDMXLPSA-N
XLogP4.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide (CID 52516894) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)N(CCC)CCC)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide?
The InChIKey is GQYAAEFLHOAPSD-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H28ClN3O/c1-5-8-13-21-17(18)15(14(4)19-21)9-10-16(22)20(11-6-2)12-7-3/h9-10H,5-8,11-13H2,1-4H3/b10-9+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide has a molecular weight of 325.88 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide is sourced from PubChem (CID 52516894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).