N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide

C9H14ClN3O — CID 102810778

IUPACN-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCCCl
InChIInChI=1S/C9H14ClN3O/c1-3-8-7(6-13(2)12-8)9(14)11-5-4-10/h6H,3-5H2,1-2H3,(H,11,14)
InChIKeyVUJLDWCUVCISEX-UHFFFAOYSA-N
MW215.68 g/mol
LogP0.95
Rot. Bonds4

About N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide

N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102810778) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102810778
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC NameN-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCCCl
InChIInChI=1S/C9H14ClN3O/c1-3-8-7(6-13(2)12-8)9(14)11-5-4-10/h6H,3-5H2,1-2H3,(H,11,14)
InChIKeyVUJLDWCUVCISEX-UHFFFAOYSA-N
XLogP0.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-[2-(ethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 102810944
N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810780
3-ethyl-N-(6-hydroxyhexyl)-1-methylpyrazole-4-carboxamide
CID 103919211
4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid
CID 102810267
2-[2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]ethoxy]acetic acid
CID 102810256
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811310
(2S)-3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833163
3-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 107231636
3-ethyl-N-(2-hydroxy-3-methylbutyl)-1-methylpyrazole-4-carboxamide
CID 103894225
N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106845570
N-(3,3-difluoro-2-hydroxypropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 103894223
N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810942

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102810778) is N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)NCCCl.
What is the InChIKey of N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is VUJLDWCUVCISEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-3-8-7(6-13(2)12-8)9(14)11-5-4-10/h6H,3-5H2,1-2H3,(H,11,14).
What are the key properties of N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 215.68 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102810778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).