2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid

C18H17N3O3S — CID 135355254

IUPAC2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(SCC(=O)O)cc1=O
InChIInChI=1S/C18H17N3O3S/c1-20-11-15(16(7-17(20)22)25-12-18(23)24)14-8-19-21(10-14)9-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H,23,24)
InChIKeySDSKDUYQDNVDAW-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.47
Rot. Bonds6

About 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid

2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid (PubChem CID 135355254) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid
PubChem CID135355254
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(SCC(=O)O)cc1=O
InChIInChI=1S/C18H17N3O3S/c1-20-11-15(16(7-17(20)22)25-12-18(23)24)14-8-19-21(10-14)9-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H,23,24)
InChIKeySDSKDUYQDNVDAW-UHFFFAOYSA-N
XLogP2.47
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid (CID 135355254) is 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(SCC(=O)O)cc1=O.
What is the InChIKey of 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid?
The InChIKey is SDSKDUYQDNVDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-20-11-15(16(7-17(20)22)25-12-18(23)24)14-8-19-21(10-14)9-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H,23,24).
What are the key properties of 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid?
2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid has a molecular weight of 355.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 135355254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).