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

C16H17FN4O3 — CID 56741863

IUPAC1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cc(COc3cccc(F)c3)[nH]n2)CCN1
InChIInChI=1S/C16H17FN4O3/c17-11-2-1-3-13(8-11)24-10-12-9-14(20-19-12)16(23)21-6-4-15(22)18-5-7-21/h1-3,8-9H,4-7,10H2,(H,18,22)(H,19,20)
InChIKeyCEKUUPJQSZSSGB-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.09
Rot. Bonds4

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

1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 56741863) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one
PubChem CID56741863
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cc(COc3cccc(F)c3)[nH]n2)CCN1
InChIInChI=1S/C16H17FN4O3/c17-11-2-1-3-13(8-11)24-10-12-9-14(20-19-12)16(23)21-6-4-15(22)18-5-7-21/h1-3,8-9H,4-7,10H2,(H,18,22)(H,19,20)
InChIKeyCEKUUPJQSZSSGB-UHFFFAOYSA-N
XLogP1.09
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 95202181
[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]-1H-pyrazol-3-yl]-(2-phenylazetidin-1-yl)methanone
CID 56742746
ethyl 4-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 42591314
1-[3-[[3-(thiomorpholine-4-carbonyl)-1H-pyrazol-5-yl]methoxy]phenyl]ethanone
CID 42520699
[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
CID 31018518
4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
CID 56747442
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
CID 56856200
N-[1-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 56745555
5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
CID 56739083
5-[(3-fluorophenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 56740922

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one (CID 56741863) is 1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cc(COc3cccc(F)c3)[nH]n2)CCN1.
What is the InChIKey of 1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is CEKUUPJQSZSSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c17-11-2-1-3-13(8-11)24-10-12-9-14(20-19-12)16(23)21-6-4-15(22)18-5-7-21/h1-3,8-9H,4-7,10H2,(H,18,22)(H,19,20).
What are the key properties of 1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one?
1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 332.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56741863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).