1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one

C24H27ClN4O — CID 95840313

About 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one

1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one (PubChem CID 95840313) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
• PubChem CID: 95840313
• Molecular Formula: C24H27ClN4O
• Molecular Weight: 422.96 g/mol
• Exact Mass: 422.19
• IUPAC Name: 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
• SMILES: CN(CCCC(=O)N1CCC[C@H]1c1[nH]ncc1-c1cccc(Cl)c1)c1ccccc1
• InChI: InChI=1S/C24H27ClN4O/c1-28(20-10-3-2-4-11-20)14-7-13-23(30)29-15-6-12-22(29)24-21(17-26-27-24)18-8-5-9-19(25)16-18/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,26,27)/t22-/m0/s1
• InChIKey: OJWXPBKVXWXPHK-QFIPXVFZSA-N
• XLogP: 5.31
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.96
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one?

The IUPAC name of 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one (CID 95840313) is 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one.

What is the SMILES notation for 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one?

The canonical SMILES for 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one is CN(CCCC(=O)N1CCC[C@H]1c1[nH]ncc1-c1cccc(Cl)c1)c1ccccc1.

What is the InChIKey of 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one?

The InChIKey is OJWXPBKVXWXPHK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-28(20-10-3-2-4-11-20)14-7-13-23(30)29-15-6-12-22(29)24-21(17-26-27-24)18-8-5-9-19(25)16-18/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,26,27)/t22-/m0/s1.

What are the key properties of 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one?

1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one has a molecular weight of 422.96 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one is sourced from PubChem (CID 95840313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).