N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide

C13H21Cl2N3O — CID 19332011

IUPACN-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCn1nc(C)c(Cl)c1Cl
InChIInChI=1S/C13H21Cl2N3O/c1-4-10(5-2)13(19)16-7-6-8-18-12(15)11(14)9(3)17-18/h10H,4-8H2,1-3H3,(H,16,19)
InChIKeyCJVAIWYBJDRBGD-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.44
Rot. Bonds7

About N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide

N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide (PubChem CID 19332011) has the molecular formula C13H21Cl2N3O and a molecular weight of 306.24 g/mol. Its IUPAC name is N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
PubChem CID19332011
Molecular FormulaC13H21Cl2N3O
Molecular Weight306.24 g/mol
Exact Mass305.11
IUPAC NameN-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCn1nc(C)c(Cl)c1Cl
InChIInChI=1S/C13H21Cl2N3O/c1-4-10(5-2)13(19)16-7-6-8-18-12(15)11(14)9(3)17-18/h10H,4-8H2,1-3H3,(H,16,19)
InChIKeyCJVAIWYBJDRBGD-UHFFFAOYSA-N
XLogP3.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide?
The IUPAC name of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide (CID 19332011) is N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCCn1nc(C)c(Cl)c1Cl.
What is the InChIKey of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide?
The InChIKey is CJVAIWYBJDRBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl2N3O/c1-4-10(5-2)13(19)16-7-6-8-18-12(15)11(14)9(3)17-18/h10H,4-8H2,1-3H3,(H,16,19).
What are the key properties of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide?
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide has a molecular weight of 306.24 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide is sourced from PubChem (CID 19332011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).