N-(1-benzylpyrazol-4-yl)-3-chloropropanamide

C13H14ClN3O — CID 54867188

IUPACN-(1-benzylpyrazol-4-yl)-3-chloropropanamide
SMILESO=C(CCCl)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C13H14ClN3O/c14-7-6-13(18)16-12-8-15-17(10-12)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,16,18)
InChIKeyRJMMSIZWJKXUIW-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.50
Rot. Bonds5

About N-(1-benzylpyrazol-4-yl)-3-chloropropanamide

N-(1-benzylpyrazol-4-yl)-3-chloropropanamide (PubChem CID 54867188) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-3-chloropropanamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-3-chloropropanamide
PubChem CID54867188
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-(1-benzylpyrazol-4-yl)-3-chloropropanamide
SMILESO=C(CCCl)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C13H14ClN3O/c14-7-6-13(18)16-12-8-15-17(10-12)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,16,18)
InChIKeyRJMMSIZWJKXUIW-UHFFFAOYSA-N
XLogP2.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.50
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

N-(1-benzylpyrazol-4-yl)-3-(4-chlorophenyl)propanamide
CID 35531704
N-(1-benzylpyrazol-4-yl)-4-(2-phenylethoxy)butanamide
CID 55947082
N-(1-benzylpyrazol-4-yl)-2-(4-chloropyrazol-1-yl)acetamide
CID 19397538
N-(1-benzylpyrazol-4-yl)-2-(propan-2-ylamino)acetamide
CID 60945148
3-amino-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]propanamide
CID 119871229
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19407768
3-phenyl-N-[1-(2-phenylethyl)pyrazol-4-yl]propanamide
CID 95744744
N-(1-benzylpyrazol-4-yl)-2-(butan-2-ylamino)acetamide
CID 60945282
3-[(1-benzylpyrazol-4-yl)amino]propanoic acid
CID 82539638
N-(1-benzylpyrazol-4-yl)-2-(4-iodophenoxy)acetamide
CID 60552699
N-(1-benzylpyrazol-4-yl)-2-(4-bromophenoxy)acetamide
CID 55947961
N-(1-benzylpyrazol-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]acetamide
CID 138048170

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-3-chloropropanamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-3-chloropropanamide (CID 54867188) is N-(1-benzylpyrazol-4-yl)-3-chloropropanamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-3-chloropropanamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-3-chloropropanamide is O=C(CCCl)Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-3-chloropropanamide?
The InChIKey is RJMMSIZWJKXUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-7-6-13(18)16-12-8-15-17(10-12)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,16,18).
What are the key properties of N-(1-benzylpyrazol-4-yl)-3-chloropropanamide?
N-(1-benzylpyrazol-4-yl)-3-chloropropanamide has a molecular weight of 263.73 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-3-chloropropanamide is sourced from PubChem (CID 54867188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).