2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C22H29ClN4O2 — CID 124882753

About 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 124882753) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 124882753
• Molecular Formula: C22H29ClN4O2
• Molecular Weight: 416.95 g/mol
• Exact Mass: 416.20
• IUPAC Name: 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
• SMILES: O=C(COCc1ccccc1Cl)N1CCC[C@@H](c2[nH]ncc2CN2CCCC2)C1
• InChI: InChI=1S/C22H29ClN4O2/c23-20-8-2-1-6-18(20)15-29-16-21(28)27-11-5-7-17(14-27)22-19(12-24-25-22)13-26-9-3-4-10-26/h1-2,6,8,12,17H,3-5,7,9-11,13-16H2,(H,24,25)/t17-/m1/s1
• InChIKey: AUDRCXBTZQKOOB-QGZVFWFLSA-N
• XLogP: 3.58
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.95
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 124882753) is 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is O=C(COCc1ccccc1Cl)N1CCC[C@@H](c2[nH]ncc2CN2CCCC2)C1.

What is the InChIKey of 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?

The InChIKey is AUDRCXBTZQKOOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c23-20-8-2-1-6-18(20)15-29-16-21(28)27-11-5-7-17(14-27)22-19(12-24-25-22)13-26-9-3-4-10-26/h1-2,6,8,12,17H,3-5,7,9-11,13-16H2,(H,24,25)/t17-/m1/s1.

What are the key properties of 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?

2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 416.95 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124882753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).