N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide

C11H17ClN4O — CID 165451760

IUPACN-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide
SMILESCc1nn(C)c(C2CNC2)c1NC(=O)C(C)Cl
InChIInChI=1S/C11H17ClN4O/c1-6(12)11(17)14-9-7(2)15-16(3)10(9)8-4-13-5-8/h6,8,13H,4-5H2,1-3H3,(H,14,17)
InChIKeyPIZMVAWBMYCACD-UHFFFAOYSA-N
MW256.74 g/mol
LogP0.98
Rot. Bonds3

About N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide

N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide (PubChem CID 165451760) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide.

Molecular Properties

Compound NameN-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide
PubChem CID165451760
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC NameN-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide
SMILESCc1nn(C)c(C2CNC2)c1NC(=O)C(C)Cl
InChIInChI=1S/C11H17ClN4O/c1-6(12)11(17)14-9-7(2)15-16(3)10(9)8-4-13-5-8/h6,8,13H,4-5H2,1-3H3,(H,14,17)
InChIKeyPIZMVAWBMYCACD-UHFFFAOYSA-N
XLogP0.98
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide?
The IUPAC name of N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide (CID 165451760) is N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide.
What is the SMILES notation for N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide?
The canonical SMILES for N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide is Cc1nn(C)c(C2CNC2)c1NC(=O)C(C)Cl.
What is the InChIKey of N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide?
The InChIKey is PIZMVAWBMYCACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-6(12)11(17)14-9-7(2)15-16(3)10(9)8-4-13-5-8/h6,8,13H,4-5H2,1-3H3,(H,14,17).
What are the key properties of N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide?
N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide has a molecular weight of 256.74 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azetidin-3-yl)-1,3-dimethylpyrazol-4-yl]-2-chloropropanamide is sourced from PubChem (CID 165451760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).