3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide

C30H40N8O4 — CID 146526816

About 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide

3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide (PubChem CID 146526816) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide
• PubChem CID: 146526816
• Molecular Formula: C30H40N8O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.32
• IUPAC Name: 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide
• SMILES: CCc1cc(CNc2n[nH]c(Nc3ccc(N4CCN(C(=O)N5CCOCC5)CC4)cc3)c2C(N)=O)cc(CC)c1O
• InChI: InChI=1S/C30H40N8O4/c1-3-21-17-20(18-22(4-2)26(21)39)19-32-28-25(27(31)40)29(35-34-28)33-23-5-7-24(8-6-23)36-9-11-37(12-10-36)30(41)38-13-15-42-16-14-38/h5-8,17-18,39H,3-4,9-16,19H2,1-2H3,(H2,31,40)(H3,32,33,34,35)
• InChIKey: JGPUTIRAEVSUHD-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 152.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide (CID 146526816) is 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(N4CCN(C(=O)N5CCOCC5)CC4)cc3)c2C(N)=O)cc(CC)c1O.

What is the InChIKey of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide?

The InChIKey is JGPUTIRAEVSUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-3-21-17-20(18-22(4-2)26(21)39)19-32-28-25(27(31)40)29(35-34-28)33-23-5-7-24(8-6-23)36-9-11-37(12-10-36)30(41)38-13-15-42-16-14-38/h5-8,17-18,39H,3-4,9-16,19H2,1-2H3,(H2,31,40)(H3,32,33,34,35).

What are the key properties of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide?

3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 3.27, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146526816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).