5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide

C13H22ClN3O — CID 54867107

IUPAC5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide
SMILESCc1nn(C(C)C)c(C)c1NC(=O)CCCCCl
InChIInChI=1S/C13H22ClN3O/c1-9(2)17-11(4)13(10(3)16-17)15-12(18)7-5-6-8-14/h9H,5-8H2,1-4H3,(H,15,18)
InChIKeySDMCNDNTKLEGJO-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.43
Rot. Bonds6

About 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide

5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide (PubChem CID 54867107) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide.

Molecular Properties

Compound Name5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide
PubChem CID54867107
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide
SMILESCc1nn(C(C)C)c(C)c1NC(=O)CCCCCl
InChIInChI=1S/C13H22ClN3O/c1-9(2)17-11(4)13(10(3)16-17)15-12(18)7-5-6-8-14/h9H,5-8H2,1-4H3,(H,15,18)
InChIKeySDMCNDNTKLEGJO-UHFFFAOYSA-N
XLogP3.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide?
The IUPAC name of 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide (CID 54867107) is 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide.
What is the SMILES notation for 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide?
The canonical SMILES for 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide is Cc1nn(C(C)C)c(C)c1NC(=O)CCCCCl.
What is the InChIKey of 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide?
The InChIKey is SDMCNDNTKLEGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-9(2)17-11(4)13(10(3)16-17)15-12(18)7-5-6-8-14/h9H,5-8H2,1-4H3,(H,15,18).
What are the key properties of 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide?
5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide has a molecular weight of 271.79 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide is sourced from PubChem (CID 54867107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).