N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C10H14BrF3N4O — CID 19621099

IUPACN-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESNCCCNC(=O)CCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C10H14BrF3N4O/c11-7-6-18(17-9(7)10(12,13)14)5-2-8(19)16-4-1-3-15/h6H,1-5,15H2,(H,16,19)
InChIKeyXYWMEGRGXBZDEW-UHFFFAOYSA-N
MW343.15 g/mol
LogP1.52
Rot. Bonds6

About N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19621099) has the molecular formula C10H14BrF3N4O and a molecular weight of 343.15 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19621099
Molecular FormulaC10H14BrF3N4O
Molecular Weight343.15 g/mol
Exact Mass342.03
IUPAC NameN-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESNCCCNC(=O)CCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C10H14BrF3N4O/c11-7-6-18(17-9(7)10(12,13)14)5-2-8(19)16-4-1-3-15/h6H,1-5,15H2,(H,16,19)
InChIKeyXYWMEGRGXBZDEW-UHFFFAOYSA-N
XLogP1.52
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 51.52
H-Bond Donors ≤ 52
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 N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19621099) is N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide is NCCCNC(=O)CCn1cc(Br)c(C(F)(F)F)n1.
What is the InChIKey of N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is XYWMEGRGXBZDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3N4O/c11-7-6-18(17-9(7)10(12,13)14)5-2-8(19)16-4-1-3-15/h6H,1-5,15H2,(H,16,19).
What are the key properties of N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 343.15 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19621099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).