N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide

C11H18ClN3O — CID 63395629

IUPACN-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCCN(CCCl)C(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C11H18ClN3O/c1-5-15(7-6-12)11(16)10-8(2)13-14(4)9(10)3/h5-7H2,1-4H3
InChIKeyIGLLQHANNHABHK-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.74
Rot. Bonds4

About N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide

N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 63395629) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID63395629
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCCN(CCCl)C(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C11H18ClN3O/c1-5-15(7-6-12)11(16)10-8(2)13-14(4)9(10)3/h5-7H2,1-4H3
InChIKeyIGLLQHANNHABHK-UHFFFAOYSA-N
XLogP1.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide (CID 63395629) is N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide is CCN(CCCl)C(=O)c1c(C)nn(C)c1C.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is IGLLQHANNHABHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-5-15(7-6-12)11(16)10-8(2)13-14(4)9(10)3/h5-7H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide?
N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 243.74 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 63395629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).