N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide

C31H30N4O5 — CID 19400500

About N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide

N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide (PubChem CID 19400500) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide
• PubChem CID: 19400500
• Molecular Formula: C31H30N4O5
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide
• SMILES: Cn1cc(NC(=O)c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)o2)c(C(=O)NCc2ccco2)n1
• InChI: InChI=1S/C31H30N4O5/c1-31(2,21-8-5-4-6-9-21)22-11-13-23(14-12-22)39-20-25-15-16-27(40-25)29(36)33-26-19-35(3)34-28(26)30(37)32-18-24-10-7-17-38-24/h4-17,19H,18,20H2,1-3H3,(H,32,37)(H,33,36)
• InChIKey: XEOOTIDTEVFURB-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide (CID 19400500) is N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide?

The canonical SMILES for N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide is Cn1cc(NC(=O)c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)o2)c(C(=O)NCc2ccco2)n1.

What is the InChIKey of N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide?

The InChIKey is XEOOTIDTEVFURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-31(2,21-8-5-4-6-9-21)22-11-13-23(14-12-22)39-20-25-15-16-27(40-25)29(36)33-26-19-35(3)34-28(26)30(37)32-18-24-10-7-17-38-24/h4-17,19H,18,20H2,1-3H3,(H,32,37)(H,33,36).

What are the key properties of N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide?

N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-1-methyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 19400500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).