3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C26H24ClFN4O2 — CID 153468087

About 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 153468087) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 153468087
• Molecular Formula: C26H24ClFN4O2
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.16
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: Cc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H24ClFN4O2/c1-14(2)24-18(26(33)30-21-10-11-34-22-7-5-4-6-17(21)22)13-29-25-23(15(3)31-32(24)25)16-8-9-20(28)19(27)12-16/h4-9,12-14,21H,10-11H2,1-3H3,(H,30,33)/t21-/m0/s1
• InChIKey: ZBWQRMZXCIGFBT-NRFANRHFSA-N
• XLogP: 5.87
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 153468087) is 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnc2c1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is ZBWQRMZXCIGFBT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c1-14(2)24-18(26(33)30-21-10-11-34-22-7-5-4-6-17(21)22)13-29-25-23(15(3)31-32(24)25)16-8-9-20(28)19(27)12-16/h4-9,12-14,21H,10-11H2,1-3H3,(H,30,33)/t21-/m0/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 478.96 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 153468087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).