2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H24N6O3 — CID 130230508

About 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130230508) has the molecular formula C31H24N6O3 and a molecular weight of 528.57 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 130230508
• Molecular Formula: C31H24N6O3
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1ccccc1
• InChI: InChI=1S/C31H24N6O3/c1-19-25(30-32-15-8-16-37(30)35-19)31(39)34-20(2)29-27(22-9-5-4-6-10-22)28(38)26-23(11-7-12-24(26)40-29)14-13-21-17-33-36(3)18-21/h4-12,15-18,20H,1-3H3,(H,34,39)/t20-/m0/s1
• InChIKey: RPPROOBOPGISRK-FQEVSTJZSA-N
• XLogP: 4.44
• TPSA: 107.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130230508) is 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RPPROOBOPGISRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H24N6O3/c1-19-25(30-32-15-8-16-37(30)35-19)31(39)34-20(2)29-27(22-9-5-4-6-10-22)28(38)26-23(11-7-12-24(26)40-29)14-13-21-17-33-36(3)18-21/h4-12,15-18,20H,1-3H3,(H,34,39)/t20-/m0/s1.

What are the key properties of 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 528.57 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 130230508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).