2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide

C8H12ClN3O2 — CID 130891535

IUPAC2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide
SMILESCC(Cl)C(=O)NCc1cc(=O)n(C)[nH]1
InChIInChI=1S/C8H12ClN3O2/c1-5(9)8(14)10-4-6-3-7(13)12(2)11-6/h3,5,11H,4H2,1-2H3,(H,10,14)
InChIKeyPDMAUPBSCIINGC-UHFFFAOYSA-N
MW217.66 g/mol
LogP-0.04
Rot. Bonds3

About 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide

2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide (PubChem CID 130891535) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide
PubChem CID130891535
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide
SMILESCC(Cl)C(=O)NCc1cc(=O)n(C)[nH]1
InChIInChI=1S/C8H12ClN3O2/c1-5(9)8(14)10-4-6-3-7(13)12(2)11-6/h3,5,11H,4H2,1-2H3,(H,10,14)
InChIKeyPDMAUPBSCIINGC-UHFFFAOYSA-N
XLogP-0.04
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
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 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide?
The IUPAC name of 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide (CID 130891535) is 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide.
What is the SMILES notation for 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide?
The canonical SMILES for 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide is CC(Cl)C(=O)NCc1cc(=O)n(C)[nH]1.
What is the InChIKey of 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide?
The InChIKey is PDMAUPBSCIINGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-5(9)8(14)10-4-6-3-7(13)12(2)11-6/h3,5,11H,4H2,1-2H3,(H,10,14).
What are the key properties of 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide?
2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide has a molecular weight of 217.66 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]propanamide is sourced from PubChem (CID 130891535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).