(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one

C17H19FN4O3 — CID 95202181

IUPAC(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
SMILESC[C@@H]1CNC(=O)CCN1C(=O)c1cc(COc2cccc(F)c2)[nH]n1
InChIInChI=1S/C17H19FN4O3/c1-11-9-19-16(23)5-6-22(11)17(24)15-8-13(20-21-15)10-25-14-4-2-3-12(18)7-14/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,23)(H,20,21)/t11-/m1/s1
InChIKeyAXEUKYTWQZWKPU-LLVKDONJSA-N
MW346.36 g/mol
LogP1.48
Rot. Bonds4

About (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one

(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one (PubChem CID 95202181) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
PubChem CID95202181
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
SMILESC[C@@H]1CNC(=O)CCN1C(=O)c1cc(COc2cccc(F)c2)[nH]n1
InChIInChI=1S/C17H19FN4O3/c1-11-9-19-16(23)5-6-22(11)17(24)15-8-13(20-21-15)10-25-14-4-2-3-12(18)7-14/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,23)(H,20,21)/t11-/m1/s1
InChIKeyAXEUKYTWQZWKPU-LLVKDONJSA-N
XLogP1.48
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one
CID 56741863
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-(2-phenylazetidin-1-yl)methanone
CID 56742746
(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 95205444
1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 56744746
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 56749784
[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 56748579
5-[(3-fluorophenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 56740922
(2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
CID 95190418
N-[(2,3-dimethylphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56755562
1-[3-[[3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
CID 45200993
N-ethyl-5-[(3-fluorophenoxy)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide
CID 56750390
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56752617

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one (CID 95202181) is (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one is C[C@@H]1CNC(=O)CCN1C(=O)c1cc(COc2cccc(F)c2)[nH]n1.
What is the InChIKey of (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one?
The InChIKey is AXEUKYTWQZWKPU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-11-9-19-16(23)5-6-22(11)17(24)15-8-13(20-21-15)10-25-14-4-2-3-12(18)7-14/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,23)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one?
(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one has a molecular weight of 346.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 95202181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).