1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one

C25H29N5O2 — CID 41299982

About 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one

1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 41299982) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
• PubChem CID: 41299982
• Molecular Formula: C25H29N5O2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.23
• IUPAC Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
• SMILES: COc1ccc(C2=NN(C(=O)CCN3CCCCC3)[C@H](c3nc4ccccc4[nH]3)C2)cc1
• InChI: InChI=1S/C25H29N5O2/c1-32-19-11-9-18(10-12-19)22-17-23(25-26-20-7-3-4-8-21(20)27-25)30(28-22)24(31)13-16-29-14-5-2-6-15-29/h3-4,7-12,23H,2,5-6,13-17H2,1H3,(H,26,27)/t23-/m0/s1
• InChIKey: HBDYQFABOUSSSD-QHCPKHFHSA-N
• XLogP: 4.13
• TPSA: 73.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one?

The IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one (CID 41299982) is 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one is COc1ccc(C2=NN(C(=O)CCN3CCCCC3)[C@H](c3nc4ccccc4[nH]3)C2)cc1.

What is the InChIKey of 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one?

The InChIKey is HBDYQFABOUSSSD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-32-19-11-9-18(10-12-19)22-17-23(25-26-20-7-3-4-8-21(20)27-25)30(28-22)24(31)13-16-29-14-5-2-6-15-29/h3-4,7-12,23H,2,5-6,13-17H2,1H3,(H,26,27)/t23-/m0/s1.

What are the key properties of 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one?

1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 431.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 41299982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).