2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide

C9H14ClN3O — CID 106104407

IUPAC2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
SMILESCC(Cl)C(=O)NCCc1ccn(C)n1
InChIInChI=1S/C9H14ClN3O/c1-7(10)9(14)11-5-3-8-4-6-13(2)12-8/h4,6-7H,3,5H2,1-2H3,(H,11,14)
InChIKeyUCPMXLQUKHGZFC-UHFFFAOYSA-N
MW215.68 g/mol
LogP0.71
Rot. Bonds4

About 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide

2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide (PubChem CID 106104407) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
PubChem CID106104407
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
SMILESCC(Cl)C(=O)NCCc1ccn(C)n1
InChIInChI=1S/C9H14ClN3O/c1-7(10)9(14)11-5-3-8-4-6-13(2)12-8/h4,6-7H,3,5H2,1-2H3,(H,11,14)
InChIKeyUCPMXLQUKHGZFC-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
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

2-chloro-N-[(1-methylpyrazol-3-yl)methylcarbamoyl]propanamide
CID 82873706
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106106029
(2S)-2-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-2-phenylacetamide
CID 106105015
(2S)-2-amino-3-methyl-N-[2-[2-(1-methylpyrazol-3-yl)ethylamino]-2-oxoethyl]butanamide
CID 106105106
3-(ethylamino)-N-[2-(1-methylpyrazol-3-yl)ethyl]butanamide
CID 114143955
5-[2-(1-methylpyrazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 104630849
2-[4-(aminomethyl)phenyl]-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106103870
(3S)-3-(aminomethyl)-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]hexanamide
CID 106104964
4-(2-aminoethyl)-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]hexanamide
CID 106105094
N-(methylcarbamoyl)-2-[2-(1-methylpyrazol-3-yl)ethylamino]propanamide
CID 113434460
3-amino-4,4-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]pentanamide
CID 114143974
(2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
CID 106106046

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide?
The IUPAC name of 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide (CID 106104407) is 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide?
The canonical SMILES for 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide is CC(Cl)C(=O)NCCc1ccn(C)n1.
What is the InChIKey of 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide?
The InChIKey is UCPMXLQUKHGZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-7(10)9(14)11-5-3-8-4-6-13(2)12-8/h4,6-7H,3,5H2,1-2H3,(H,11,14).
What are the key properties of 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide?
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide has a molecular weight of 215.68 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 106104407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).