2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone

C22H23N3O2 — CID 58142688

IUPAC2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone
SMILESCOc1cc(-c2cn[nH]c2)ccc1CC(=O)C1CNCC1c1ccccc1
InChIInChI=1S/C22H23N3O2/c1-27-22-10-16(18-11-24-25-12-18)7-8-17(22)9-21(26)20-14-23-13-19(20)15-5-3-2-4-6-15/h2-8,10-12,19-20,23H,9,13-14H2,1H3,(H,24,25)
InChIKeyHSRGIJARQKBCIJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.20
Rot. Bonds6

About 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone

2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone (PubChem CID 58142688) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone
PubChem CID58142688
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone
SMILESCOc1cc(-c2cn[nH]c2)ccc1CC(=O)C1CNCC1c1ccccc1
InChIInChI=1S/C22H23N3O2/c1-27-22-10-16(18-11-24-25-12-18)7-8-17(22)9-21(26)20-14-23-13-19(20)15-5-3-2-4-6-15/h2-8,10-12,19-20,23H,9,13-14H2,1H3,(H,24,25)
InChIKeyHSRGIJARQKBCIJ-UHFFFAOYSA-N
XLogP3.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone (CID 58142688) is 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone is COc1cc(-c2cn[nH]c2)ccc1CC(=O)C1CNCC1c1ccccc1.
What is the InChIKey of 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone?
The InChIKey is HSRGIJARQKBCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-27-22-10-16(18-11-24-25-12-18)7-8-17(22)9-21(26)20-14-23-13-19(20)15-5-3-2-4-6-15/h2-8,10-12,19-20,23H,9,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone?
2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone has a molecular weight of 361.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 58142688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).