1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone

C19H18N6O2S — CID 95763070

IUPAC1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone
SMILESO=C(C[S@@](=O)Cc1nnnn1-c1ccccc1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C19H18N6O2S/c26-19(24-12-11-17(21-24)15-7-3-1-4-8-15)14-28(27)13-18-20-22-23-25(18)16-9-5-2-6-10-16/h1-10H,11-14H2/t28-/m0/s1
InChIKeyXMOQLOVROHQMJD-NDEPHWFRSA-N
MW394.46 g/mol
LogP1.55
Rot. Bonds6

About 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone

1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone (PubChem CID 95763070) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone.

Molecular Properties

Compound Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone
PubChem CID95763070
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone
SMILESO=C(C[S@@](=O)Cc1nnnn1-c1ccccc1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C19H18N6O2S/c26-19(24-12-11-17(21-24)15-7-3-1-4-8-15)14-28(27)13-18-20-22-23-25(18)16-9-5-2-6-10-16/h1-10H,11-14H2/t28-/m0/s1
InChIKeyXMOQLOVROHQMJD-NDEPHWFRSA-N
XLogP1.55
TPSA93.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone
CID 56808144
1-(2,3-dihydroindol-1-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone
CID 95571893
1-(2,3-dihydroindol-1-yl)-2-[(R)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone
CID 95571892
1-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-4-phenyltetrazol-5-one
CID 17491197
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9360332
2-amino-3-(1-phenyltetrazol-5-yl)propanoic acid
CID 75365740
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7996295
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 8863612
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
N'-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethoxy]cyclopentanecarboximidamide
CID 126816766
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8554202
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone?
The IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone (CID 95763070) is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone.
What is the SMILES notation for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone?
The canonical SMILES for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone is O=C(C[S@@](=O)Cc1nnnn1-c1ccccc1)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone?
The InChIKey is XMOQLOVROHQMJD-NDEPHWFRSA-N. The full InChI is InChI=1S/C19H18N6O2S/c26-19(24-12-11-17(21-24)15-7-3-1-4-8-15)14-28(27)13-18-20-22-23-25(18)16-9-5-2-6-10-16/h1-10H,11-14H2/t28-/m0/s1.
What are the key properties of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone?
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone has a molecular weight of 394.46 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone is sourced from PubChem (CID 95763070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).