N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide

C10H16ClN3O — CID 166430893

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide
SMILESCC(C)(C)c1cc(CNC(=O)CCl)[nH]n1
InChIInChI=1S/C10H16ClN3O/c1-10(2,3)8-4-7(13-14-8)6-12-9(15)5-11/h4H,5-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyLCYFSCZEBVEGIQ-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.56
Rot. Bonds3

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide (PubChem CID 166430893) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide
PubChem CID166430893
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide
SMILESCC(C)(C)c1cc(CNC(=O)CCl)[nH]n1
InChIInChI=1S/C10H16ClN3O/c1-10(2,3)8-4-7(13-14-8)6-12-9(15)5-11/h4H,5-6H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyLCYFSCZEBVEGIQ-UHFFFAOYSA-N
XLogP1.56
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847144
N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide
CID 166430133
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]acetamide
CID 118794401
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
CID 91833520
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide
CID 118790764
3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
CID 120586281
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 118782931
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 77084061
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-methyloxolane-2-carboxamide
CID 45184113
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]oxane-2-carboxamide
CID 118782143
3-(3-tert-butyl-1H-pyrazol-5-yl)-2-methylpropanoic acid
CID 112710278

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide (CID 166430893) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide is CC(C)(C)c1cc(CNC(=O)CCl)[nH]n1.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide?
The InChIKey is LCYFSCZEBVEGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-10(2,3)8-4-7(13-14-8)6-12-9(15)5-11/h4H,5-6H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide has a molecular weight of 229.71 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide is sourced from PubChem (CID 166430893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).