N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide

C18H23BFN3O3 — CID 142520449

IUPACN-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1NC(=O)c1ccnn1C
InChIInChI=1S/C18H23BFN3O3/c1-11-9-12(19-25-17(2,3)18(4,5)26-19)13(20)10-14(11)22-16(24)15-7-8-21-23(15)6/h7-10H,1-6H3,(H,22,24)
InChIKeyCRDHEBIEVDUPTF-UHFFFAOYSA-N
MW359.21 g/mol
LogP2.42
Rot. Bonds3

About N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide

N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide (PubChem CID 142520449) has the molecular formula C18H23BFN3O3 and a molecular weight of 359.21 g/mol. Its IUPAC name is N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide
PubChem CID142520449
Molecular FormulaC18H23BFN3O3
Molecular Weight359.21 g/mol
Exact Mass359.18
IUPAC NameN-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1NC(=O)c1ccnn1C
InChIInChI=1S/C18H23BFN3O3/c1-11-9-12(19-25-17(2,3)18(4,5)26-19)13(20)10-14(11)22-16(24)15-7-8-21-23(15)6/h7-10H,1-6H3,(H,22,24)
InChIKeyCRDHEBIEVDUPTF-UHFFFAOYSA-N
XLogP2.42
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-5-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 60829589
N-[4-(difluoromethoxy)-2-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 19475661
N-(2-fluoro-5-nitrophenyl)-2-methylpyrazole-3-carboxamide
CID 157051605
methyl 4-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 6467487
ethyl 4-fluoro-2-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 154756470
N-(2,6-difluorophenyl)-2-methylpyrazole-3-carboxamide
CID 110467115
N-(2-acetyl-5-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 75484643
N-(2-fluoro-4-sulfamoylphenyl)-2-methylpyrazole-3-carboxamide
CID 61129598
N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 170553251
N-[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,2-dimethylpyrazole-3-carboxamide
CID 142520460
N-[4-(6-fluoro-8-propan-2-ylquinolin-2-yl)-2-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 137425355

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide (CID 142520449) is N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1NC(=O)c1ccnn1C.
What is the InChIKey of N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is CRDHEBIEVDUPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFN3O3/c1-11-9-12(19-25-17(2,3)18(4,5)26-19)13(20)10-14(11)22-16(24)15-7-8-21-23(15)6/h7-10H,1-6H3,(H,22,24).
What are the key properties of N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide?
N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 359.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142520449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).