3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one

C22H21FN4O2 — CID 71113591

IUPAC3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3cccc(F)c3)cc2)C1
InChIInChI=1S/C22H21FN4O2/c23-18-3-1-2-16(12-18)14-6-8-19(9-7-14)27-20(24-25-22(27)29)17-10-11-26(13-17)21(28)15-4-5-15/h1-3,6-9,12,15,17H,4-5,10-11,13H2,(H,25,29)
InChIKeyHNOJQEZRKOLKHT-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.09
Rot. Bonds4

About 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one

3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 71113591) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID71113591
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3cccc(F)c3)cc2)C1
InChIInChI=1S/C22H21FN4O2/c23-18-3-1-2-16(12-18)14-6-8-19(9-7-14)27-20(24-25-22(27)29)17-10-11-26(13-17)21(28)15-4-5-15/h1-3,6-9,12,15,17H,4-5,10-11,13H2,(H,25,29)
InChIKeyHNOJQEZRKOLKHT-UHFFFAOYSA-N
XLogP3.09
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one (CID 71113591) is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3cccc(F)c3)cc2)C1.
What is the InChIKey of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HNOJQEZRKOLKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-18-3-1-2-16(12-18)14-6-8-19(9-7-14)27-20(24-25-22(27)29)17-10-11-26(13-17)21(28)15-4-5-15/h1-3,6-9,12,15,17H,4-5,10-11,13H2,(H,25,29).
What are the key properties of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 392.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71113591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).