3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide

C8H12ClN3O — CID 62728534

IUPAC3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide
SMILESCC(CCl)C(=O)NCc1ccn[nH]1
InChIInChI=1S/C8H12ClN3O/c1-6(4-9)8(13)10-5-7-2-3-11-12-7/h2-3,6H,4-5H2,1H3,(H,10,13)(H,11,12)
InChIKeyLOFYYLCPYAJLAP-UHFFFAOYSA-N
MW201.66 g/mol
LogP0.90
Rot. Bonds4

About 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide

3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide (PubChem CID 62728534) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide
PubChem CID62728534
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide
SMILESCC(CCl)C(=O)NCc1ccn[nH]1
InChIInChI=1S/C8H12ClN3O/c1-6(4-9)8(13)10-5-7-2-3-11-12-7/h2-3,6H,4-5H2,1H3,(H,10,13)(H,11,12)
InChIKeyLOFYYLCPYAJLAP-UHFFFAOYSA-N
XLogP0.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.90
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

2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 61285500
2,2-difluoro-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 103514034
2-acetamido-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 60975273
3-methyl-N-(1H-pyrazol-5-ylmethyl)pentanamide
CID 114875503
2-amino-N-(1H-pyrazol-5-ylmethyl)butanediamide
CID 61285108
2-phenylmethoxy-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 47286046
2-amino-4-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 61284119
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 94032780
5-chloro-N-(1H-pyrazol-5-ylmethyl)pentanamide
CID 61285695
3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
CID 64532215
1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 111454611
3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid
CID 62232296

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide?
The IUPAC name of 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide (CID 62728534) is 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide is CC(CCl)C(=O)NCc1ccn[nH]1.
What is the InChIKey of 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide?
The InChIKey is LOFYYLCPYAJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6(4-9)8(13)10-5-7-2-3-11-12-7/h2-3,6H,4-5H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide?
3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide has a molecular weight of 201.66 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide is sourced from PubChem (CID 62728534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).