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

C31H37N5O2S — CID 10143733

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCSCC3)c3ccccc23)cc1
InChIInChI=1S/C31H37N5O2S/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)38-18-15-35-16-19-39-20-17-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
InChIKeyIWLBEANDLWYRTM-UHFFFAOYSA-N
MW543.74 g/mol
LogP6.70
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 10143733) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID10143733
Molecular FormulaC31H37N5O2S
Molecular Weight543.74 g/mol
Exact Mass543.27
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCSCC3)c3ccccc23)cc1
InChIInChI=1S/C31H37N5O2S/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)38-18-15-35-16-19-39-20-17-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
InChIKeyIWLBEANDLWYRTM-UHFFFAOYSA-N
XLogP6.70
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 10143733) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCSCC3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is IWLBEANDLWYRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2S/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)38-18-15-35-16-19-39-20-17-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 543.74 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-thiomorpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 10143733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).