N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide

C15H16BrFN4O3 — CID 121092168

IUPACN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN4O3/c1-20(15(23)10-7-21(2)19-14(10)24-3)8-13(22)18-12-5-4-9(16)6-11(12)17/h4-7H,8H2,1-3H3,(H,18,22)
InChIKeyYKWYWUQTKCUTLT-UHFFFAOYSA-N
MW399.22 g/mol
LogP2.04
Rot. Bonds5

About N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide

N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide (PubChem CID 121092168) has the molecular formula C15H16BrFN4O3 and a molecular weight of 399.22 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
PubChem CID121092168
Molecular FormulaC15H16BrFN4O3
Molecular Weight399.22 g/mol
Exact Mass398.04
IUPAC NameN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN4O3/c1-20(15(23)10-7-21(2)19-14(10)24-3)8-13(22)18-12-5-4-9(16)6-11(12)17/h4-7H,8H2,1-3H3,(H,18,22)
InChIKeyYKWYWUQTKCUTLT-UHFFFAOYSA-N
XLogP2.04
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092184
N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092174
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092143
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092232
N-[2-(3-acetylanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092150
N-[2-(4-cyanoanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092285
N-[2-(3-cyanoanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092284
3-methoxy-N,1-dimethyl-N-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrazole-4-carboxamide
CID 121092202
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-methoxy-N-methylpyridine-3-carboxamide
CID 134034240
ethyl 4-[[2-[(3-methoxy-1-methylpyrazole-4-carbonyl)-methylamino]acetyl]amino]benzoate
CID 121092151
3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 121092131
3-methoxy-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 121092078

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide (CID 121092168) is N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide?
The InChIKey is YKWYWUQTKCUTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN4O3/c1-20(15(23)10-7-21(2)19-14(10)24-3)8-13(22)18-12-5-4-9(16)6-11(12)17/h4-7H,8H2,1-3H3,(H,18,22).
What are the key properties of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide?
N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide has a molecular weight of 399.22 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 121092168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).