3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide

C12H18ClN3O — CID 3577167

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O/c1-5-16(6-2)11(17)8-7-10-9(3)14-15(4)12(10)13/h7-8H,5-6H2,1-4H3
InChIKeyFCERHNKIQSXJFZ-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.26
Rot. Bonds4

About 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide (PubChem CID 3577167) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide
PubChem CID3577167
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O/c1-5-16(6-2)11(17)8-7-10-9(3)14-15(4)12(10)13/h7-8H,5-6H2,1-4H3
InChIKeyFCERHNKIQSXJFZ-UHFFFAOYSA-N
XLogP2.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.26
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 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide (CID 3577167) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide is CCN(CC)C(=O)C=Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide?
The InChIKey is FCERHNKIQSXJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-5-16(6-2)11(17)8-7-10-9(3)14-15(4)12(10)13/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide has a molecular weight of 255.75 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N,N-diethylprop-2-enamide is sourced from PubChem (CID 3577167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).