(2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone

C16H18N2O4S — CID 94178716

IUPAC(2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone
SMILESCc1ccc(O)c(C(=O)c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)c1
InChIInChI=1S/C16H18N2O4S/c1-11-3-4-14(19)13(7-11)15(20)12-8-17-18(9-12)16(2)5-6-23(21,22)10-16/h3-4,7-9,19H,5-6,10H2,1-2H3/t16-/m0/s1
InChIKeyVMHSUKDYUUULLC-INIZCTEOSA-N
MW334.40 g/mol
LogP1.66
Rot. Bonds3

About (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone

(2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone (PubChem CID 94178716) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone
PubChem CID94178716
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone
SMILESCc1ccc(O)c(C(=O)c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)c1
InChIInChI=1S/C16H18N2O4S/c1-11-3-4-14(19)13(7-11)15(20)12-8-17-18(9-12)16(2)5-6-23(21,22)10-16/h3-4,7-9,19H,5-6,10H2,1-2H3/t16-/m0/s1
InChIKeyVMHSUKDYUUULLC-INIZCTEOSA-N
XLogP1.66
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone?
The IUPAC name of (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone (CID 94178716) is (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone.
What is the SMILES notation for (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone?
The canonical SMILES for (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone is Cc1ccc(O)c(C(=O)c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)c1.
What is the InChIKey of (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone?
The InChIKey is VMHSUKDYUUULLC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11-3-4-14(19)13(7-11)15(20)12-8-17-18(9-12)16(2)5-6-23(21,22)10-16/h3-4,7-9,19H,5-6,10H2,1-2H3/t16-/m0/s1.
What are the key properties of (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone?
(2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone has a molecular weight of 334.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone is sourced from PubChem (CID 94178716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).