N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide

C12H11BrF3N5O2 — CID 87008601

IUPACN'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)c2cc(Br)cn2C)c(C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N5O2/c1-20-4-6(13)3-8(20)11(23)18-17-10(22)7-5-21(2)19-9(7)12(14,15)16/h3-5H,1-2H3,(H,17,22)(H,18,23)
InChIKeyLCYHCAHMCPJANR-UHFFFAOYSA-N
MW394.15 g/mol
LogP1.61
Rot. Bonds2

About N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide

N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide (PubChem CID 87008601) has the molecular formula C12H11BrF3N5O2 and a molecular weight of 394.15 g/mol. Its IUPAC name is N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
PubChem CID87008601
Molecular FormulaC12H11BrF3N5O2
Molecular Weight394.15 g/mol
Exact Mass393.00
IUPAC NameN'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)c2cc(Br)cn2C)c(C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N5O2/c1-20-4-6(13)3-8(20)11(23)18-17-10(22)7-5-21(2)19-9(7)12(14,15)16/h3-5H,1-2H3,(H,17,22)(H,18,23)
InChIKeyLCYHCAHMCPJANR-UHFFFAOYSA-N
XLogP1.61
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.15
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-ethylbenzoyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 78901856
N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008385
1-methyl-N-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78890303
4-bromo-1-methyl-N'-(2-methylbutanoyl)pyrrole-2-carbohydrazide
CID 42938791
4-bromo-N'-(4-fluorobenzoyl)-1-methylpyrrole-2-carbohydrazide
CID 27036737
1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 87008792
N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159994113
N-(1-amino-2-methylpropan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 63193827
4-bromo-N'-[2-(difluoromethoxy)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 31293480
1-(4-bromo-1-methylpyrrol-2-yl)-2,2,2-trifluoroethanone
CID 71008344
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(difluoromethylsulfanyl)pyridine-3-carbohydrazide
CID 24552609
4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide
CID 17487267

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
The IUPAC name of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide (CID 87008601) is N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
The canonical SMILES for N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide is Cn1cc(C(=O)NNC(=O)c2cc(Br)cn2C)c(C(F)(F)F)n1.
What is the InChIKey of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
The InChIKey is LCYHCAHMCPJANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N5O2/c1-20-4-6(13)3-8(20)11(23)18-17-10(22)7-5-21(2)19-9(7)12(14,15)16/h3-5H,1-2H3,(H,17,22)(H,18,23).
What are the key properties of N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide has a molecular weight of 394.15 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 87008601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).