3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one

C20H21FN4O2 — CID 145153590

IUPAC3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one
SMILESC=C(/C=C\C(=C)N1CCC(Nc2ccc(F)c(OC)c2)C1=O)c1cn[nH]c1
InChIInChI=1S/C20H21FN4O2/c1-13(15-11-22-23-12-15)4-5-14(2)25-9-8-18(20(25)26)24-16-6-7-17(21)19(10-16)27-3/h4-7,10-12,18,24H,1-2,8-9H2,3H3,(H,22,23)/b5-4-
InChIKeyAYOPWZOLSKYJOV-PLNGDYQASA-N
MW368.41 g/mol
LogP3.35
Rot. Bonds7

About 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one

3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one (PubChem CID 145153590) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one
PubChem CID145153590
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one
SMILESC=C(/C=C\C(=C)N1CCC(Nc2ccc(F)c(OC)c2)C1=O)c1cn[nH]c1
InChIInChI=1S/C20H21FN4O2/c1-13(15-11-22-23-12-15)4-5-14(2)25-9-8-18(20(25)26)24-16-6-7-17(21)19(10-16)27-3/h4-7,10-12,18,24H,1-2,8-9H2,3H3,(H,22,23)/b5-4-
InChIKeyAYOPWZOLSKYJOV-PLNGDYQASA-N
XLogP3.35
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one?
The IUPAC name of 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one (CID 145153590) is 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one?
The canonical SMILES for 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one is C=C(/C=C\C(=C)N1CCC(Nc2ccc(F)c(OC)c2)C1=O)c1cn[nH]c1.
What is the InChIKey of 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one?
The InChIKey is AYOPWZOLSKYJOV-PLNGDYQASA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-13(15-11-22-23-12-15)4-5-14(2)25-9-8-18(20(25)26)24-16-6-7-17(21)19(10-16)27-3/h4-7,10-12,18,24H,1-2,8-9H2,3H3,(H,22,23)/b5-4-.
What are the key properties of 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one?
3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one has a molecular weight of 368.41 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyanilino)-1-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 145153590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).