4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide

C17H13BrF5N5O — CID 4252326

IUPAC4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)cc1Br
InChIInChI=1S/C17H13BrF5N5O/c1-6-15(24-17(29)16-9(18)5-27(3)26-16)7(2)28(25-6)4-8-10(19)12(21)14(23)13(22)11(8)20/h5H,4H2,1-3H3,(H,24,29)
InChIKeyGPQABHHTEVDJMY-UHFFFAOYSA-N
MW478.22 g/mol
LogP3.99
Rot. Bonds4

About 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide

4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 4252326) has the molecular formula C17H13BrF5N5O and a molecular weight of 478.22 g/mol. Its IUPAC name is 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID4252326
Molecular FormulaC17H13BrF5N5O
Molecular Weight478.22 g/mol
Exact Mass477.02
IUPAC Name4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)cc1Br
InChIInChI=1S/C17H13BrF5N5O/c1-6-15(24-17(29)16-9(18)5-27(3)26-16)7(2)28(25-6)4-8-10(19)12(21)14(23)13(22)11(8)20/h5H,4H2,1-3H3,(H,24,29)
InChIKeyGPQABHHTEVDJMY-UHFFFAOYSA-N
XLogP3.99
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.22
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-5-methylpyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19402044
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 19401987
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19401965
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19402023
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide
CID 19401916
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19402139
4-bromo-N-(2,4-dibromo-6-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 1014790
2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402137
4-bromo-1-methylpyrazole-3-carbohydrazide
CID 605116
4-bromo-N-(3,5-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 903278
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498502
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
CID 19401979

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide (CID 4252326) is 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)cc1Br.
What is the InChIKey of 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is GPQABHHTEVDJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF5N5O/c1-6-15(24-17(29)16-9(18)5-27(3)26-16)7(2)28(25-6)4-8-10(19)12(21)14(23)13(22)11(8)20/h5H,4H2,1-3H3,(H,24,29).
What are the key properties of 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 478.22 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 4252326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).