4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H14BrF3N6O2 — CID 19481136

IUPAC4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(NC(=O)c3c(Br)c(C(F)(F)F)nn3C)c2)n1
InChIInChI=1S/C17H14BrF3N6O2/c1-26-7-6-11(24-26)15(28)22-9-4-3-5-10(8-9)23-16(29)13-12(18)14(17(19,20)21)25-27(13)2/h3-8H,1-2H3,(H,22,28)(H,23,29)
InChIKeyPYUBGVHPMVJDHZ-UHFFFAOYSA-N
MW471.24 g/mol
LogP3.44
Rot. Bonds4

About 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481136) has the molecular formula C17H14BrF3N6O2 and a molecular weight of 471.24 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19481136
Molecular FormulaC17H14BrF3N6O2
Molecular Weight471.24 g/mol
Exact Mass470.03
IUPAC Name4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(NC(=O)c3c(Br)c(C(F)(F)F)nn3C)c2)n1
InChIInChI=1S/C17H14BrF3N6O2/c1-26-7-6-11(24-26)15(28)22-9-4-3-5-10(8-9)23-16(29)13-12(18)14(17(19,20)21)25-27(13)2/h3-8H,1-2H3,(H,22,28)(H,23,29)
InChIKeyPYUBGVHPMVJDHZ-UHFFFAOYSA-N
XLogP3.44
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.24
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]pyrazole-5-carboxamide
CID 19475191
4-chloro-1-methyl-N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481723
4-bromo-1-methyl-N-pyridin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480929
N-[3-[(4-bromo-1H-pyrazole-5-carbonyl)amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19511434
4-chloro-N-(3-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19506719
N-(4-bromo-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 106509676
1-methyl-N-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazole-3-carboxamide
CID 19563725
N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19519869
4-bromo-1-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480992
4-bromo-N-(2-fluoro-5-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480984
N-(4-bromo-3-chlorophenyl)-1-methylpyrazole-3-carboxamide
CID 103824695
N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19556420

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481136) is 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1ccc(C(=O)Nc2cccc(NC(=O)c3c(Br)c(C(F)(F)F)nn3C)c2)n1.
What is the InChIKey of 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PYUBGVHPMVJDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N6O2/c1-26-7-6-11(24-26)15(28)22-9-4-3-5-10(8-9)23-16(29)13-12(18)14(17(19,20)21)25-27(13)2/h3-8H,1-2H3,(H,22,28)(H,23,29).
What are the key properties of 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 471.24 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).