2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide

C13H23BrN4O — CID 19537737

IUPAC2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide
SMILESCCN(CC)CCCNC(=O)C(C)n1cc(Br)cn1
InChIInChI=1S/C13H23BrN4O/c1-4-17(5-2)8-6-7-15-13(19)11(3)18-10-12(14)9-16-18/h9-11H,4-8H2,1-3H3,(H,15,19)
InChIKeyBXQRLKYVQRQEGO-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.05
Rot. Bonds8

About 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide

2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide (PubChem CID 19537737) has the molecular formula C13H23BrN4O and a molecular weight of 331.26 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide
PubChem CID19537737
Molecular FormulaC13H23BrN4O
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide
SMILESCCN(CC)CCCNC(=O)C(C)n1cc(Br)cn1
InChIInChI=1S/C13H23BrN4O/c1-4-17(5-2)8-6-7-15-13(19)11(3)18-10-12(14)9-16-18/h9-11H,4-8H2,1-3H3,(H,15,19)
InChIKeyBXQRLKYVQRQEGO-UHFFFAOYSA-N
XLogP2.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide (CID 19537737) is 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide is CCN(CC)CCCNC(=O)C(C)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide?
The InChIKey is BXQRLKYVQRQEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O/c1-4-17(5-2)8-6-7-15-13(19)11(3)18-10-12(14)9-16-18/h9-11H,4-8H2,1-3H3,(H,15,19).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide?
2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide has a molecular weight of 331.26 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-[3-(diethylamino)propyl]propanamide is sourced from PubChem (CID 19537737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).