3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide

C17H14BrF3N6O3 — CID 19567874

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14BrF3N6O3/c18-14-10-25(24-16(14)27(29)30)5-4-15(28)23-13-7-22-26(9-13)8-11-2-1-3-12(6-11)17(19,20)21/h1-3,6-7,9-10H,4-5,8H2,(H,23,28)
InChIKeyZAGPGRDWKAOZOU-UHFFFAOYSA-N
MW487.24 g/mol
LogP3.85
Rot. Bonds7

About 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide

3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide (PubChem CID 19567874) has the molecular formula C17H14BrF3N6O3 and a molecular weight of 487.24 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
PubChem CID19567874
Molecular FormulaC17H14BrF3N6O3
Molecular Weight487.24 g/mol
Exact Mass486.03
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14BrF3N6O3/c18-14-10-25(24-16(14)27(29)30)5-4-15(28)23-13-7-22-26(9-13)8-11-2-1-3-12(6-11)17(19,20)21/h1-3,6-7,9-10H,4-5,8H2,(H,23,28)
InChIKeyZAGPGRDWKAOZOU-UHFFFAOYSA-N
XLogP3.85
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylpyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19555897
4-bromo-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267436
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19556366
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19522577
3-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19553970
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19517871
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19538883
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19523174
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19465212
4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262047

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide (CID 19567874) is 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide is O=C(CCn1cc(Br)c([N+](=O)[O-])n1)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide?
The InChIKey is ZAGPGRDWKAOZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N6O3/c18-14-10-25(24-16(14)27(29)30)5-4-15(28)23-13-7-22-26(9-13)8-11-2-1-3-12(6-11)17(19,20)21/h1-3,6-7,9-10H,4-5,8H2,(H,23,28).
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide?
3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide has a molecular weight of 487.24 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19567874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).