N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide

C28H31N7O4 — CID 70660510

About N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide

N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide (PubChem CID 70660510) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide
• PubChem CID: 70660510
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide
• SMILES: Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCCN5CCCC5)cc4)n[nH]3)cc2)no1
• InChI: InChI=1S/C28H31N7O4/c1-19-17-26(34-39-19)31-28(37)29-22-9-5-20(6-10-22)24-18-25(33-32-24)30-27(36)21-7-11-23(12-8-21)38-16-4-15-35-13-2-3-14-35/h5-12,17-18H,2-4,13-16H2,1H3,(H2,29,31,34,37)(H2,30,32,33,36)
• InChIKey: QPNVYACDFIBDNU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 137.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide?

The IUPAC name of N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide (CID 70660510) is N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide.

What is the SMILES notation for N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide?

The canonical SMILES for N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide is Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCCN5CCCC5)cc4)n[nH]3)cc2)no1.

What is the InChIKey of N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide?

The InChIKey is QPNVYACDFIBDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-19-17-26(34-39-19)31-28(37)29-22-9-5-20(6-10-22)24-18-25(33-32-24)30-27(36)21-7-11-23(12-8-21)38-16-4-15-35-13-2-3-14-35/h5-12,17-18H,2-4,13-16H2,1H3,(H2,29,31,34,37)(H2,30,32,33,36).

What are the key properties of N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide?

N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide has a molecular weight of 529.60 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide is sourced from PubChem (CID 70660510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).