ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C29H28N6O4 — CID 19276057

About ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19276057) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 19276057
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccn(COc5ccc(C(C)C)cc5)n4)c3)ccnc12
• InChI: InChI=1S/C29H28N6O4/c1-4-38-29(37)24-17-31-35-26(12-14-30-27(24)35)21-6-5-7-22(16-21)32-28(36)25-13-15-34(33-25)18-39-23-10-8-20(9-11-23)19(2)3/h5-17,19H,4,18H2,1-3H3,(H,32,36)
• InChIKey: MZDNGUHHICSEHV-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19276057) is ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccn(COc5ccc(C(C)C)cc5)n4)c3)ccnc12.

What is the InChIKey of ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is MZDNGUHHICSEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-4-38-29(37)24-17-31-35-26(12-14-30-27(24)35)21-6-5-7-22(16-21)32-28(36)25-13-15-34(33-25)18-39-23-10-8-20(9-11-23)19(2)3/h5-17,19H,4,18H2,1-3H3,(H,32,36).

What are the key properties of ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19276057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).