2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide

C23H24ClFN4O2 — CID 95831352

IUPAC2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccc(F)cc1
InChIInChI=1S/C23H24ClFN4O2/c24-17-1-7-21(8-2-17)31-12-10-20-13-22(28-27-20)16-9-11-29(14-16)15-23(30)26-19-5-3-18(25)4-6-19/h1-8,13,16H,9-12,14-15H2,(H,26,30)(H,27,28)/t16-/m1/s1
InChIKeyJOJRYRXINVRWPJ-MRXNPFEDSA-N
MW442.92 g/mol
LogP4.25
Rot. Bonds8

About 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide

2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 95831352) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID95831352
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccc(F)cc1
InChIInChI=1S/C23H24ClFN4O2/c24-17-1-7-21(8-2-17)31-12-10-20-13-22(28-27-20)16-9-11-29(14-16)15-23(30)26-19-5-3-18(25)4-6-19/h1-8,13,16H,9-12,14-15H2,(H,26,30)(H,27,28)/t16-/m1/s1
InChIKeyJOJRYRXINVRWPJ-MRXNPFEDSA-N
XLogP4.25
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide (CID 95831352) is 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CC[C@@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is JOJRYRXINVRWPJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c24-17-1-7-21(8-2-17)31-12-10-20-13-22(28-27-20)16-9-11-29(14-16)15-23(30)26-19-5-3-18(25)4-6-19/h1-8,13,16H,9-12,14-15H2,(H,26,30)(H,27,28)/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 442.92 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 95831352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).