5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide

C17H21FN4O3 — CID 95401315

IUPAC5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCNC(=O)C[C@@H](C)N(C)C(=O)c1cc(COc2ccccc2F)[nH]n1
InChIInChI=1S/C17H21FN4O3/c1-11(8-16(23)19-2)22(3)17(24)14-9-12(20-21-14)10-25-15-7-5-4-6-13(15)18/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,20,21)/t11-/m1/s1
InChIKeyIBKLRQDXCWNSBI-LLVKDONJSA-N
MW348.38 g/mol
LogP1.72
Rot. Bonds7

About 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide

5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide (PubChem CID 95401315) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide
PubChem CID95401315
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCNC(=O)C[C@@H](C)N(C)C(=O)c1cc(COc2ccccc2F)[nH]n1
InChIInChI=1S/C17H21FN4O3/c1-11(8-16(23)19-2)22(3)17(24)14-9-12(20-21-14)10-25-15-7-5-4-6-13(15)18/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,20,21)/t11-/m1/s1
InChIKeyIBKLRQDXCWNSBI-LLVKDONJSA-N
XLogP1.72
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1,3-oxazole-4-carboxamide
CID 95194158
5-[(2-fluorophenoxy)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 56744907
N-[(2R)-butan-2-yl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 95207016
N-[(2,4-dihydroxyphenyl)methyl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56744159
5-[(2-methoxyphenoxy)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide
CID 56872415
5-[(2-fluorophenoxy)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
CID 56755768
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-5-propyl-1H-pyrazole-3-carboxamide
CID 47024435
N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 95191354
5-[(3-fluorophenoxy)methyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 56747947
N-(2-hydroxypropyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56749610
N-(3-hydroxypropyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56760151
N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56749691

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide (CID 95401315) is 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide is CNC(=O)C[C@@H](C)N(C)C(=O)c1cc(COc2ccccc2F)[nH]n1.
What is the InChIKey of 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is IBKLRQDXCWNSBI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-11(8-16(23)19-2)22(3)17(24)14-9-12(20-21-14)10-25-15-7-5-4-6-13(15)18/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,20,21)/t11-/m1/s1.
What are the key properties of 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide?
5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 348.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2R)-4-(methylamino)-4-oxobutan-2-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95401315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).