[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

C20H23FN6O3S — CID 86266961

IUPAC[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2)cn1
InChIInChI=1S/C20H23FN6O3S/c1-24-14-17(13-22-24)31(29,30)27-9-3-8-26(10-11-27)20(28)19-12-18(23-25(19)2)15-4-6-16(21)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyQXWAKRPFJISTRK-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.50
Rot. Bonds4

About [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 86266961) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID86266961
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC Name[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2)cn1
InChIInChI=1S/C20H23FN6O3S/c1-24-14-17(13-22-24)31(29,30)27-9-3-8-26(10-11-27)20(28)19-12-18(23-25(19)2)15-4-6-16(21)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyQXWAKRPFJISTRK-UHFFFAOYSA-N
XLogP1.50
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
[4-(4-Fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 16333009
5-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56739406
[4-(4-Methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 16333032
2-methyl-N-[(1S,5R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
CID 92558146
[4-(4-Methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 16332439
2-(2-Fluorophenyl)pyrrolidinyl 1-methylpyrazol-3-yl ketone
CID 45924447
2-(3-Fluorophenyl)pyrrolidinyl 1-methylpyrazol-3-yl ketone
CID 45924647
2-(4-Fluorophenyl)pyrrolidinyl 1-methylpyrazol-3-yl ketone
CID 45925039
2-[[1-(3-Fluorophenyl)pyrazol-3-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 47088715
1-Ethyl-5-[2-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-pyrazole
CID 50747015
1-Ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1H-pyrazole
CID 50747034

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 86266961) is [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2)cn1.
What is the InChIKey of [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is QXWAKRPFJISTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c1-24-14-17(13-22-24)31(29,30)27-9-3-8-26(10-11-27)20(28)19-12-18(23-25(19)2)15-4-6-16(21)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 446.51 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86266961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).