7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

C20H24N4O3S — CID 119063085

IUPAC7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCc1ccc(SC2CCN(C(=O)c3cc4n(n3)CC(O)CNC4=O)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-13-2-4-15(5-3-13)28-16-6-8-23(9-7-16)20(27)17-10-18-19(26)21-11-14(25)12-24(18)22-17/h2-5,10,14,16,25H,6-9,11-12H2,1H3,(H,21,26)
InChIKeyDCZXIGAPDUVSIK-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.69
Rot. Bonds3

About 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 119063085) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID119063085
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCc1ccc(SC2CCN(C(=O)c3cc4n(n3)CC(O)CNC4=O)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-13-2-4-15(5-3-13)28-16-6-8-23(9-7-16)20(27)17-10-18-19(26)21-11-14(25)12-24(18)22-17/h2-5,10,14,16,25H,6-9,11-12H2,1H3,(H,21,26)
InChIKeyDCZXIGAPDUVSIK-UHFFFAOYSA-N
XLogP1.69
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124842287
2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 175852598
2-[2,2-dimethyl-3-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 167861128
(3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 169411370
[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 119059044
[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 70776396
1-cyclopropyl-5-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]piperidin-2-one
CID 24790709
1-methyl-4-[4-(3-methylphenyl)sulfanylpiperidine-1-carbonyl]imidazolidin-2-one
CID 70716112
4-(4-methylphenyl)sulfanylcyclohexan-1-one
CID 10331073
3-[3-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
CID 131907382
1-cyclopropylsulfanyl-4-methylbenzene
CID 12836423
[1-[1-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 110619029

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (CID 119063085) is 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is Cc1ccc(SC2CCN(C(=O)c3cc4n(n3)CC(O)CNC4=O)CC2)cc1.
What is the InChIKey of 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is DCZXIGAPDUVSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13-2-4-15(5-3-13)28-16-6-8-23(9-7-16)20(27)17-10-18-19(26)21-11-14(25)12-24(18)22-17/h2-5,10,14,16,25H,6-9,11-12H2,1H3,(H,21,26).
What are the key properties of 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 400.50 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 119063085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).