(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone

C16H20N4O3S — CID 74238732

IUPAC(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2cccc(-c3cn[nH]c3)c2)CC1
InChIInChI=1S/C16H20N4O3S/c1-24(22,23)20-7-3-6-19(8-9-20)16(21)14-5-2-4-13(10-14)15-11-17-18-12-15/h2,4-5,10-12H,3,6-9H2,1H3,(H,17,18)
InChIKeyQAUKNHAJQPWBPX-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.18
Rot. Bonds3

About (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone

(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone (PubChem CID 74238732) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
PubChem CID74238732
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2cccc(-c3cn[nH]c3)c2)CC1
InChIInChI=1S/C16H20N4O3S/c1-24(22,23)20-7-3-6-19(8-9-20)16(21)14-5-2-4-13(10-14)15-11-17-18-12-15/h2,4-5,10-12H,3,6-9H2,1H3,(H,17,18)
InChIKeyQAUKNHAJQPWBPX-UHFFFAOYSA-N
XLogP1.18
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylpiperidin-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 110486725
[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 58110357
[2-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 121494580
[3-(3-methoxypyrazin-2-yl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 118782256
1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698775
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
CID 121358272
(5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 74244805
[3-(1H-pyrazol-4-yl)phenyl]-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylmethanone
CID 163314428
(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 39826456
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 43060273
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone?
The IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone (CID 74238732) is (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone?
The canonical SMILES for (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone is CS(=O)(=O)N1CCCN(C(=O)c2cccc(-c3cn[nH]c3)c2)CC1.
What is the InChIKey of (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone?
The InChIKey is QAUKNHAJQPWBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-24(22,23)20-7-3-6-19(8-9-20)16(21)14-5-2-4-13(10-14)15-11-17-18-12-15/h2,4-5,10-12H,3,6-9H2,1H3,(H,17,18).
What are the key properties of (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone?
(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone has a molecular weight of 348.43 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 74238732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).