1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone

C23H30ClN3O3 — CID 95831815

About 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone

1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone (PubChem CID 95831815) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
• PubChem CID: 95831815
• Molecular Formula: C23H30ClN3O3
• Molecular Weight: 431.96 g/mol
• Exact Mass: 431.20
• IUPAC Name: 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
• SMILES: O=C(CC1(O)CCCCC1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1
• InChI: InChI=1S/C23H30ClN3O3/c24-18-5-4-6-20(13-18)30-12-8-19-14-21(26-25-19)17-7-11-27(16-17)22(28)15-23(29)9-2-1-3-10-23/h4-6,13-14,17,29H,1-3,7-12,15-16H2,(H,25,26)/t17-/m1/s1
• InChIKey: YRISSNFTZRYNJP-QGZVFWFLSA-N
• XLogP: 4.09
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.96
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone?

The IUPAC name of 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone (CID 95831815) is 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone.

What is the SMILES notation for 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone?

The canonical SMILES for 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone is O=C(CC1(O)CCCCC1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1.

What is the InChIKey of 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone?

The InChIKey is YRISSNFTZRYNJP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c24-18-5-4-6-20(13-18)30-12-8-19-14-21(26-25-19)17-7-11-27(16-17)22(28)15-23(29)9-2-1-3-10-23/h4-6,13-14,17,29H,1-3,7-12,15-16H2,(H,25,26)/t17-/m1/s1.

What are the key properties of 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone?

1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone has a molecular weight of 431.96 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone is sourced from PubChem (CID 95831815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).