[2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

C24H21ClN6O — CID 110149596

About [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

[2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 110149596) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
• PubChem CID: 110149596
• Molecular Formula: C24H21ClN6O
• Molecular Weight: 444.93 g/mol
• Exact Mass: 444.15
• IUPAC Name: [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
• SMILES: O=C(c1cccc(Nc2ncccn2)c1)N1CCCC1c1[nH]ncc1-c1cccc(Cl)c1
• InChI: InChI=1S/C24H21ClN6O/c25-18-7-1-5-16(13-18)20-15-28-30-22(20)21-9-3-12-31(21)23(32)17-6-2-8-19(14-17)29-24-26-10-4-11-27-24/h1-2,4-8,10-11,13-15,21H,3,9,12H2,(H,28,30)(H,26,27,29)
• InChIKey: PJNDVBLPFPAPQG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.93
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?

The IUPAC name of [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 110149596) is [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

What is the SMILES notation for [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?

The canonical SMILES for [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is O=C(c1cccc(Nc2ncccn2)c1)N1CCCC1c1[nH]ncc1-c1cccc(Cl)c1.

What is the InChIKey of [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?

The InChIKey is PJNDVBLPFPAPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O/c25-18-7-1-5-16(13-18)20-15-28-30-22(20)21-9-3-12-31(21)23(32)17-6-2-8-19(14-17)29-24-26-10-4-11-27-24/h1-2,4-8,10-11,13-15,21H,3,9,12H2,(H,28,30)(H,26,27,29).

What are the key properties of [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?

[2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 444.93 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 110149596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).