[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C18H31Cl2N5O2 — CID 120942632

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120942632) has the molecular formula C18H31Cl2N5O2 and a molecular weight of 420.39 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 120942632
• Molecular Formula: C18H31Cl2N5O2
• Molecular Weight: 420.39 g/mol
• Exact Mass: 419.19
• IUPAC Name: [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
• SMILES: Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(CC3CCOC3)CC2)cn1
• InChI: InChI=1S/C18H29N5O2.2ClH/c1-21-12-15(8-20-21)16-9-19-10-17(16)18(24)23-5-3-22(4-6-23)11-14-2-7-25-13-14;;/h8,12,14,16-17,19H,2-7,9-11,13H2,1H3;2*1H/t14?,16-,17+;;/m1../s1
• InChIKey: NZPDFQNLLCFTJH-WVWAYNFSSA-N
• XLogP: 0.75
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.39
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 120942632) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?

The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(CC3CCOC3)CC2)cn1.

What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?

The InChIKey is NZPDFQNLLCFTJH-WVWAYNFSSA-N. The full InChI is InChI=1S/C18H29N5O2.2ClH/c1-21-12-15(8-20-21)16-9-19-10-17(16)18(24)23-5-3-22(4-6-23)11-14-2-7-25-13-14;;/h8,12,14,16-17,19H,2-7,9-11,13H2,1H3;2*1H/t14?,16-,17+;;/m1../s1.

What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 420.39 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120942632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).