1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea

C31H36N4O3S — CID 10143769

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCC3CCS(=O)C3)c3ccccc23)cc1
InChIInChI=1S/C31H36N4O3S/c1-21-9-11-23(12-10-21)35-29(19-28(34-35)31(2,3)4)33-30(36)32-26-13-14-27(25-8-6-5-7-24(25)26)38-17-15-22-16-18-39(37)20-22/h5-14,19,22H,15-18,20H2,1-4H3,(H2,32,33,36)
InChIKeyGXVSYVSGPGPGPA-UHFFFAOYSA-N
MW544.72 g/mol
LogP6.81
Rot. Bonds7

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea (PubChem CID 10143769) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea
PubChem CID10143769
Molecular FormulaC31H36N4O3S
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCC3CCS(=O)C3)c3ccccc23)cc1
InChIInChI=1S/C31H36N4O3S/c1-21-9-11-23(12-10-21)35-29(19-28(34-35)31(2,3)4)33-30(36)32-26-13-14-27(25-8-6-5-7-24(25)26)38-17-15-22-16-18-39(37)20-22/h5-14,19,22H,15-18,20H2,1-4H3,(H2,32,33,36)
InChIKeyGXVSYVSGPGPGPA-UHFFFAOYSA-N
XLogP6.81
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea (CID 10143769) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCC3CCS(=O)C3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea?
The InChIKey is GXVSYVSGPGPGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-21-9-11-23(12-10-21)35-29(19-28(34-35)31(2,3)4)33-30(36)32-26-13-14-27(25-8-6-5-7-24(25)26)38-17-15-22-16-18-39(37)20-22/h5-14,19,22H,15-18,20H2,1-4H3,(H2,32,33,36).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea has a molecular weight of 544.72 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 10143769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).