N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide

C14H18ClN3O — CID 56731688

IUPACN-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCn1ncc2c(Cl)cccc21
InChIInChI=1S/C14H18ClN3O/c1-10(2)14(19)16-7-4-8-18-13-6-3-5-12(15)11(13)9-17-18/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,19)
InChIKeyVODKKWBLOYHLTE-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.85
Rot. Bonds5

About N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide

N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide (PubChem CID 56731688) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide
PubChem CID56731688
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCn1ncc2c(Cl)cccc21
InChIInChI=1S/C14H18ClN3O/c1-10(2)14(19)16-7-4-8-18-13-6-3-5-12(15)11(13)9-17-18/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,19)
InChIKeyVODKKWBLOYHLTE-UHFFFAOYSA-N
XLogP2.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.85
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-chloroindazol-1-yl)propyl]-2-methylpropanamide?
The IUPAC name of N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide (CID 56731688) is N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide?
The canonical SMILES for N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide is CC(C)C(=O)NCCCn1ncc2c(Cl)cccc21.
What is the InChIKey of N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide?
The InChIKey is VODKKWBLOYHLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10(2)14(19)16-7-4-8-18-13-6-3-5-12(15)11(13)9-17-18/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,19).
What are the key properties of N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide?
N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide has a molecular weight of 279.77 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloroindazol-1-yl)propyl]-2-methylpropanamide is sourced from PubChem (CID 56731688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).