5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21N5O2 — CID 152785745

About 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 152785745) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 152785745
• Molecular Formula: C21H21N5O2
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.17
• IUPAC Name: 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1=NCC(C)=C1CCc1cc(=O)n2[nH]cc(C(=O)Nc3ccccc3)c2n1
• InChI: InChI=1S/C21H21N5O2/c1-13-11-22-14(2)17(13)9-8-16-10-19(27)26-20(24-16)18(12-23-26)21(28)25-15-6-4-3-5-7-15/h3-7,10,12,23H,8-9,11H2,1-2H3,(H,25,28)
• InChIKey: SZHRRQQZNNFSPV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 152785745) is 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1=NCC(C)=C1CCc1cc(=O)n2[nH]cc(C(=O)Nc3ccccc3)c2n1.

What is the InChIKey of 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SZHRRQQZNNFSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-11-22-14(2)17(13)9-8-16-10-19(27)26-20(24-16)18(12-23-26)21(28)25-15-6-4-3-5-7-15/h3-7,10,12,23H,8-9,11H2,1-2H3,(H,25,28).

What are the key properties of 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethyl]-7-oxo-N-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 152785745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).