1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea

C33H39N7O3 — CID 87519877

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea (PubChem CID 87519877) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea
• PubChem CID: 87519877
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea
• SMILES: COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c(C)n3)CC2)c1
• InChI: InChI=1S/C33H39N7O3/c1-22-10-12-25(13-11-22)40-30(21-28(37-40)33(3,4)5)36-32(42)35-27-14-15-29(34-23(27)2)38-16-18-39(19-17-38)31(41)24-8-7-9-26(20-24)43-6/h7-15,20-21H,16-19H2,1-6H3,(H2,35,36,42)
• InChIKey: NDNREMWPEJKYOX-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.80
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-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea (CID 87519877) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea is COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c(C)n3)CC2)c1.

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

The InChIKey is NDNREMWPEJKYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-22-10-12-25(13-11-22)40-30(21-28(37-40)33(3,4)5)36-32(42)35-27-14-15-29(34-23(27)2)38-16-18-39(19-17-38)31(41)24-8-7-9-26(20-24)43-6/h7-15,20-21H,16-19H2,1-6H3,(H2,35,36,42).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea has a molecular weight of 581.72 g/mol, XLogP of 5.80, 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-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]urea is sourced from PubChem (CID 87519877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).