N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C9H12BrF3N4O — CID 19621042

IUPACN-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESNCCNC(=O)CCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C9H12BrF3N4O/c10-6-5-17(16-8(6)9(11,12)13)4-1-7(18)15-3-2-14/h5H,1-4,14H2,(H,15,18)
InChIKeyPWLCPCSIQSNSPR-UHFFFAOYSA-N
MW329.12 g/mol
LogP1.13
Rot. Bonds5

About N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19621042) has the molecular formula C9H12BrF3N4O and a molecular weight of 329.12 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19621042
Molecular FormulaC9H12BrF3N4O
Molecular Weight329.12 g/mol
Exact Mass328.01
IUPAC NameN-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESNCCNC(=O)CCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C9H12BrF3N4O/c10-6-5-17(16-8(6)9(11,12)13)4-1-7(18)15-3-2-14/h5H,1-4,14H2,(H,15,18)
InChIKeyPWLCPCSIQSNSPR-UHFFFAOYSA-N
XLogP1.13
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19621042) is N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide is NCCNC(=O)CCn1cc(Br)c(C(F)(F)F)n1.
What is the InChIKey of N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is PWLCPCSIQSNSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N4O/c10-6-5-17(16-8(6)9(11,12)13)4-1-7(18)15-3-2-14/h5H,1-4,14H2,(H,15,18).
What are the key properties of N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 329.12 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19621042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).