4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H11BrF3N5O4 — CID 19481151

IUPAC4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11BrF3N5O4/c1-25-14(13(18)15(24-25)17(19,20)21)16(27)23-9-5-10(26(28)29)7-12(6-9)30-11-3-2-4-22-8-11/h2-8H,1H3,(H,23,27)
InChIKeyBZNSMKIPYBZDPC-UHFFFAOYSA-N
MW486.20 g/mol
LogP4.55
Rot. Bonds5

About 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481151) has the molecular formula C17H11BrF3N5O4 and a molecular weight of 486.20 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19481151
Molecular FormulaC17H11BrF3N5O4
Molecular Weight486.20 g/mol
Exact Mass484.99
IUPAC Name4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11BrF3N5O4/c1-25-14(13(18)15(24-25)17(19,20)21)16(27)23-9-5-10(26(28)29)7-12(6-9)30-11-3-2-4-22-8-11/h2-8H,1H3,(H,23,27)
InChIKeyBZNSMKIPYBZDPC-UHFFFAOYSA-N
XLogP4.55
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.20
LogP ≤ 54.55
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

4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481033
4-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481124
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19524448
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
CID 19563740
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19525665
4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481737
4-bromo-1-methyl-N-pyridin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480929
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
CID 19564045
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481190
1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477543
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481151) is 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BZNSMKIPYBZDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N5O4/c1-25-14(13(18)15(24-25)17(19,20)21)16(27)23-9-5-10(26(28)29)7-12(6-9)30-11-3-2-4-22-8-11/h2-8H,1H3,(H,23,27).
What are the key properties of 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 486.20 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).