1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine

C11H17BrF3N3 — CID 114648482

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESCCCn1ncc(Br)c1C(CC(F)(F)F)NCC
InChIInChI=1S/C11H17BrF3N3/c1-3-5-18-10(8(12)7-17-18)9(16-4-2)6-11(13,14)15/h7,9,16H,3-6H2,1-2H3
InChIKeyNTUGYTFKCJXYOV-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.66
Rot. Bonds6

About 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine

1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine (PubChem CID 114648482) has the molecular formula C11H17BrF3N3 and a molecular weight of 328.18 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
PubChem CID114648482
Molecular FormulaC11H17BrF3N3
Molecular Weight328.18 g/mol
Exact Mass327.06
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESCCCn1ncc(Br)c1C(CC(F)(F)F)NCC
InChIInChI=1S/C11H17BrF3N3/c1-3-5-18-10(8(12)7-17-18)9(16-4-2)6-11(13,14)15/h7,9,16H,3-6H2,1-2H3
InChIKeyNTUGYTFKCJXYOV-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 114648474
1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine
CID 114653804
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-propan-2-yloxyethanamine
CID 105183576
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 114647437
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3-propoxypropan-1-amine
CID 105183470
(1S)-1-(4-bromo-1-propylpyrazol-5-yl)-2,2,2-trifluoroethanol
CID 104940519
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 114648480
1-(4-bromo-1-propylpyrazol-5-yl)-1-N,2-diethyl-2-N,2-N-dimethylbutane-1,2-diamine
CID 114656910
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657423
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 114647467
1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine
CID 114660822
N-[1-(4-bromo-1-propylpyrazol-5-yl)ethyl]propan-1-amine
CID 114647831

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine (CID 114648482) is 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine is CCCn1ncc(Br)c1C(CC(F)(F)F)NCC.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The InChIKey is NTUGYTFKCJXYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3N3/c1-3-5-18-10(8(12)7-17-18)9(16-4-2)6-11(13,14)15/h7,9,16H,3-6H2,1-2H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine has a molecular weight of 328.18 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 114648482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).