1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea

C31H35ClN6O3S — CID 68625804

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea (PubChem CID 68625804) has the molecular formula C31H35ClN6O3S and a molecular weight of 607.18 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea
• PubChem CID: 68625804
• Molecular Formula: C31H35ClN6O3S
• Molecular Weight: 607.18 g/mol
• Exact Mass: 606.22
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(OC3CCN(C(=O)c4ccc(Cl)s4)CC3)c(C)c2)cc1
• InChI: InChI=1S/C31H35ClN6O3S/c1-19-6-8-22(9-7-19)38-27(17-25(36-38)31(3,4)5)35-30(40)34-21-16-20(2)28(33-18-21)41-23-12-14-37(15-13-23)29(39)24-10-11-26(32)42-24/h6-11,16-18,23H,12-15H2,1-5H3,(H2,34,35,40)
• InChIKey: LPIQXVAKTCEQSJ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.18
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea (CID 68625804) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(OC3CCN(C(=O)c4ccc(Cl)s4)CC3)c(C)c2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea?

The InChIKey is LPIQXVAKTCEQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3S/c1-19-6-8-22(9-7-19)38-27(17-25(36-38)31(3,4)5)35-30(40)34-21-16-20(2)28(33-18-21)41-23-12-14-37(15-13-23)29(39)24-10-11-26(32)42-24/h6-11,16-18,23H,12-15H2,1-5H3,(H2,34,35,40).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea has a molecular weight of 607.18 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea is sourced from PubChem (CID 68625804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).