N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide

C9H11BrF3N3O — CID 19329893

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESCc1nn(CCCNC(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C9H11BrF3N3O/c1-6-7(10)5-16(15-6)4-2-3-14-8(17)9(11,12)13/h5H,2-4H2,1H3,(H,14,17)
InChIKeyCTBDEWZWUCQOTE-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.02
Rot. Bonds4

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 19329893) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
PubChem CID19329893
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide
SMILESCc1nn(CCCNC(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C9H11BrF3N3O/c1-6-7(10)5-16(15-6)4-2-3-14-8(17)9(11,12)13/h5H,2-4H2,1H3,(H,14,17)
InChIKeyCTBDEWZWUCQOTE-UHFFFAOYSA-N
XLogP2.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.02
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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Related Compounds

1-{4-bromo-3-[({[(methylamino)carbonyl]oxy}imino)methyl]-1H-pyrazol-1-yl}-2,2-dimethylpropan-1-one
CID 5807339
[[4-bromo-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]methylideneamino] N-methylcarbamate
CID 2727169
[(E)-(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate
CID 5807338
3-(4-bromo-3-methylpyrazolyl)-N-cyclopentylpropanamide
CID 19584292
(2S)-2-(4-bromo-3-methylpyrazol-1-yl)-N-propan-2-ylpropanamide
CID 40441239
N-((1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl)-2,2,2-trifluoroacetamide
CID 4437626
4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 86208056
N-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 116621327
4-Bromo-1-(2,2-difluoropropyl)-3-methylpyrazole
CID 117923343
4-bromo-3-(difluoromethyl)-1-ethyl-1H-pyrazole
CID 122171505
4-bromo-3-(difluoromethyl)-1-isopropyl-1H-pyrazole
CID 122171506
2-[4-Bromo-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 144506031

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide (CID 19329893) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is Cc1nn(CCCNC(=O)C(F)(F)F)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is CTBDEWZWUCQOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-6-7(10)5-16(15-6)4-2-3-14-8(17)9(11,12)13/h5H,2-4H2,1H3,(H,14,17).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 314.11 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19329893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).