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

C20H18ClFN4O2 — CID 122515704

IUPAC1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one
SMILESCOc1cc(NC2CCN(c3ccc(-c4cn[nH]c4)cc3Cl)C2=O)ccc1F
InChIInChI=1S/C20H18ClFN4O2/c1-28-19-9-14(3-4-16(19)22)25-17-6-7-26(20(17)27)18-5-2-12(8-15(18)21)13-10-23-24-11-13/h2-5,8-11,17,25H,6-7H2,1H3,(H,23,24)
InChIKeySOMCFKLBGCFDNA-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.10
Rot. Bonds5

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

1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one (PubChem CID 122515704) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one
PubChem CID122515704
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one
SMILESCOc1cc(NC2CCN(c3ccc(-c4cn[nH]c4)cc3Cl)C2=O)ccc1F
InChIInChI=1S/C20H18ClFN4O2/c1-28-19-9-14(3-4-16(19)22)25-17-6-7-26(20(17)27)18-5-2-12(8-15(18)21)13-10-23-24-11-13/h2-5,8-11,17,25H,6-7H2,1H3,(H,23,24)
InChIKeySOMCFKLBGCFDNA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one?
The IUPAC name of 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one (CID 122515704) is 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one?
The canonical SMILES for 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one is COc1cc(NC2CCN(c3ccc(-c4cn[nH]c4)cc3Cl)C2=O)ccc1F.
What is the InChIKey of 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one?
The InChIKey is SOMCFKLBGCFDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-28-19-9-14(3-4-16(19)22)25-17-6-7-26(20(17)27)18-5-2-12(8-15(18)21)13-10-23-24-11-13/h2-5,8-11,17,25H,6-7H2,1H3,(H,23,24).
What are the key properties of 1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one?
1-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-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-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one is sourced from PubChem (CID 122515704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).