2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide

C17H13ClF5N5O — CID 19402137

IUPAC2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)Cn1cc(Cl)cn1
InChIInChI=1S/C17H13ClF5N5O/c1-7-17(25-11(29)6-27-4-9(18)3-24-27)8(2)28(26-7)5-10-12(19)14(21)16(23)15(22)13(10)20/h3-4H,5-6H2,1-2H3,(H,25,29)
InChIKeyBJFMEXKIYMKTLA-UHFFFAOYSA-N
MW433.77 g/mol
LogP3.73
Rot. Bonds5

About 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide

2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide (PubChem CID 19402137) has the molecular formula C17H13ClF5N5O and a molecular weight of 433.77 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
PubChem CID19402137
Molecular FormulaC17H13ClF5N5O
Molecular Weight433.77 g/mol
Exact Mass433.07
IUPAC Name2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)Cn1cc(Cl)cn1
InChIInChI=1S/C17H13ClF5N5O/c1-7-17(25-11(29)6-27-4-9(18)3-24-27)8(2)28(26-7)5-10-12(19)14(21)16(23)15(22)13(10)20/h3-4H,5-6H2,1-2H3,(H,25,29)
InChIKeyBJFMEXKIYMKTLA-UHFFFAOYSA-N
XLogP3.73
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 53.73
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

2-(4-chloropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393560
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19401965
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526401
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
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19402139
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402048
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402173
2-(4-chloro-5-methylpyrazol-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 19520612
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19539568
4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 4252326
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19404266
2-(4-chloropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19538527

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide (CID 19402137) is 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)Cn1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide?
The InChIKey is BJFMEXKIYMKTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF5N5O/c1-7-17(25-11(29)6-27-4-9(18)3-24-27)8(2)28(26-7)5-10-12(19)14(21)16(23)15(22)13(10)20/h3-4H,5-6H2,1-2H3,(H,25,29).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide?
2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 433.77 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19402137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).