[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C22H23FN4O3S — CID 17437544

IUPAC[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cn[nH]c3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-16-3-9-19(10-4-16)31(29,30)27-12-2-11-26(13-14-27)22(28)20-15-24-25-21(20)17-5-7-18(23)8-6-17/h3-10,15H,2,11-14H2,1H3,(H,24,25)
InChIKeyMRCDLBCNNBMPNV-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.06
Rot. Bonds4

About [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 17437544) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID17437544
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cn[nH]c3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-16-3-9-19(10-4-16)31(29,30)27-12-2-11-26(13-14-27)22(28)20-15-24-25-21(20)17-5-7-18(23)8-6-17/h3-10,15H,2,11-14H2,1H3,(H,24,25)
InChIKeyMRCDLBCNNBMPNV-UHFFFAOYSA-N
XLogP3.06
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylbenzenesulfonyl)-4-(5-phenyl-1H-pyrazole-3-carbonyl)piperazine
CID 8889263
N-Benzyl-N-(1H-pyrazol-3-ylmethyl)-2-(toluene-4-sulfonylamino)-benzamide
CID 44328272
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 16303626
8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one
CID 110200910
[4-(benzenesulfonyl)piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 17412557
4-[(isobutylamino)sulfonyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
CID 70740470
N,N-dimethyl-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 92557990
5-[1-(benzenesulfonyl)piperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 92605973
5-[1-(benzenesulfonyl)-4-methylpiperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 95848734
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201794
N,N-dimethyl-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 110247163
3-(4-Fluorophenyl)-N-[(7-oxoazepan-2-YL)methyl]-1H-pyrazole-4-carboxamide
CID 124073261

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 17437544) is [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cn[nH]c3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is MRCDLBCNNBMPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-16-3-9-19(10-4-16)31(29,30)27-12-2-11-26(13-14-27)22(28)20-15-24-25-21(20)17-5-7-18(23)8-6-17/h3-10,15H,2,11-14H2,1H3,(H,24,25).
What are the key properties of [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 442.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 17437544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).