3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

C14H16ClN3O — CID 39869358

IUPAC3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCCl
InChIInChI=1S/C14H16ClN3O/c1-10-14(16-13(19)8-9-15)11(2)18(17-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,16,19)
InChIKeyZAJNVQNGNKNLLT-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.06
Rot. Bonds4

About 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (PubChem CID 39869358) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
PubChem CID39869358
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCCl
InChIInChI=1S/C14H16ClN3O/c1-10-14(16-13(19)8-9-15)11(2)18(17-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,16,19)
InChIKeyZAJNVQNGNKNLLT-UHFFFAOYSA-N
XLogP3.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.06
H-Bond Donors ≤ 51
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 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (CID 39869358) is 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCCl.
What is the InChIKey of 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The InChIKey is ZAJNVQNGNKNLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10-14(16-13(19)8-9-15)11(2)18(17-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,16,19).
What are the key properties of 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide has a molecular weight of 277.76 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 39869358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).