3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C27H29ClN6O — CID 58628579

About 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628579) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 58628579
• Molecular Formula: C27H29ClN6O
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.21
• IUPAC Name: 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: CCN(CC)[C@@H]1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)C1
• InChI: InChI=1S/C27H29ClN6O/c1-3-32(4-2)21-12-14-33(18-21)25-11-6-5-10-23(25)31-27(35)24-13-15-34-26(30-24)22(17-29-34)19-8-7-9-20(28)16-19/h5-11,13,15-17,21H,3-4,12,14,18H2,1-2H3,(H,31,35)/t21-/m1/s1
• InChIKey: IUBHKQTZQBJGNH-OAQYLSRUSA-N
• XLogP: 5.22
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628579) is 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is CCN(CC)[C@@H]1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)C1.

What is the InChIKey of 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is IUBHKQTZQBJGNH-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29ClN6O/c1-3-32(4-2)21-12-14-33(18-21)25-11-6-5-10-23(25)31-27(35)24-13-15-34-26(30-24)22(17-29-34)19-8-7-9-20(28)16-19/h5-11,13,15-17,21H,3-4,12,14,18H2,1-2H3,(H,31,35)/t21-/m1/s1.

What are the key properties of 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).