5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

C14H18N2OS — CID 53318038

IUPAC5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1ccc(SCc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C14H18N2OS/c1-14(2,3)10-4-6-12(7-5-10)18-9-11-8-13(17)16-15-11/h4-8H,9H2,1-3H3,(H2,15,16,17)
InChIKeyNPPOFMQIBNYYES-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.29
Rot. Bonds3

About 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 53318038) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID53318038
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1ccc(SCc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C14H18N2OS/c1-14(2,3)10-4-6-12(7-5-10)18-9-11-8-13(17)16-15-11/h4-8H,9H2,1-3H3,(H2,15,16,17)
InChIKeyNPPOFMQIBNYYES-UHFFFAOYSA-N
XLogP3.29
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 53318038) is 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is CC(C)(C)c1ccc(SCc2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is NPPOFMQIBNYYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-14(2,3)10-4-6-12(7-5-10)18-9-11-8-13(17)16-15-11/h4-8H,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 262.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 53318038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).