3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide

C8H12ClN3O — CID 63680356

IUPAC3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide
SMILESCC(C)(CCl)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C8H12ClN3O/c1-8(2,5-9)7(13)12-6-3-10-11-4-6/h3-4H,5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyPLEWDOIORPFRAK-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.61
Rot. Bonds3

About 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide

3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide (PubChem CID 63680356) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide
PubChem CID63680356
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide
SMILESCC(C)(CCl)C(=O)Nc1cn[nH]c1
InChIInChI=1S/C8H12ClN3O/c1-8(2,5-9)7(13)12-6-3-10-11-4-6/h3-4H,5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyPLEWDOIORPFRAK-UHFFFAOYSA-N
XLogP1.61
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.61
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

3-amino-2,2,3-trimethyl-N-(1H-pyrazol-4-yl)butanamide
CID 65264992
3-amino-2,2-difluoro-N-(1H-pyrazol-4-yl)propanamide
CID 130600837
3-oxo-N-(1H-pyrazol-4-yl)butanamide
CID 43540271
3-chloro-2,2-dimethyl-N-pyridin-4-ylpropanamide
CID 63680701
1H-pyrazol-4-ylcarbamic acid
CID 66846919
1H-pyrazol-4-ylcarbamic acid
CID 66846920
3,4,4-trimethyl-N-(1H-pyrazol-4-yl)pentanamide
CID 63822309
2-hydroxy-N-(1H-pyrazol-4-yl)acetamide
CID 83815139
3-chloro-N-(3,5-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 2764507
3,5,5-trimethyl-N-(1H-pyrazol-4-yl)hexanamide
CID 43540485
2-oxo-2-(1H-pyrazol-4-ylamino)acetic acid
CID 43540349
2-[ethyl(1H-pyrazol-4-ylcarbamoyl)amino]-2-methylpropanoic acid
CID 62820587

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide (CID 63680356) is 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide is CC(C)(CCl)C(=O)Nc1cn[nH]c1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide?
The InChIKey is PLEWDOIORPFRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-8(2,5-9)7(13)12-6-3-10-11-4-6/h3-4H,5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide?
3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide has a molecular weight of 201.66 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-(1H-pyrazol-4-yl)propanamide is sourced from PubChem (CID 63680356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).