1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one

C20H18ClFN4O2 — CID 122515598

IUPAC1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one
SMILESCOc1ccc(NC2CCN(c3ccc(-c4cn[nH]c4)c(Cl)c3)C2=O)cc1F
InChIInChI=1S/C20H18ClFN4O2/c1-28-19-5-2-13(8-17(19)22)25-18-6-7-26(20(18)27)14-3-4-15(16(21)9-14)12-10-23-24-11-12/h2-5,8-11,18,25H,6-7H2,1H3,(H,23,24)
InChIKeyYDOQOZZTIGPBLI-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.10
Rot. Bonds5

About 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one

1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one (PubChem CID 122515598) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one
PubChem CID122515598
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one
SMILESCOc1ccc(NC2CCN(c3ccc(-c4cn[nH]c4)c(Cl)c3)C2=O)cc1F
InChIInChI=1S/C20H18ClFN4O2/c1-28-19-5-2-13(8-17(19)22)25-18-6-7-26(20(18)27)14-3-4-15(16(21)9-14)12-10-23-24-11-12/h2-5,8-11,18,25H,6-7H2,1H3,(H,23,24)
InChIKeyYDOQOZZTIGPBLI-UHFFFAOYSA-N
XLogP4.10
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one?
The IUPAC name of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one (CID 122515598) is 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one?
The canonical SMILES for 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one is COc1ccc(NC2CCN(c3ccc(-c4cn[nH]c4)c(Cl)c3)C2=O)cc1F.
What is the InChIKey of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one?
The InChIKey is YDOQOZZTIGPBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-28-19-5-2-13(8-17(19)22)25-18-6-7-26(20(18)27)14-3-4-15(16(21)9-14)12-10-23-24-11-12/h2-5,8-11,18,25H,6-7H2,1H3,(H,23,24).
What are the key properties of 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one?
1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one has a molecular weight of 400.84 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluoro-4-methoxyanilino)pyrrolidin-2-one is sourced from PubChem (CID 122515598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).