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

C22H21FN4O3 — CID 71113604

IUPAC3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C22H21FN4O3/c23-18-11-15(13-3-6-17(28)7-4-13)5-8-19(18)27-20(24-25-22(27)30)16-9-10-26(12-16)21(29)14-1-2-14/h3-8,11,14,16,28H,1-2,9-10,12H2,(H,25,30)
InChIKeyMPRJFFHDLYSHOL-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.80
Rot. Bonds4

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

3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 71113604) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID71113604
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C22H21FN4O3/c23-18-11-15(13-3-6-17(28)7-4-13)5-8-19(18)27-20(24-25-22(27)30)16-9-10-26(12-16)21(29)14-1-2-14/h3-8,11,14,16,28H,1-2,9-10,12H2,(H,25,30)
InChIKeyMPRJFFHDLYSHOL-UHFFFAOYSA-N
XLogP2.80
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (CID 71113604) is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)C1.
What is the InChIKey of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MPRJFFHDLYSHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-18-11-15(13-3-6-17(28)7-4-13)5-8-19(18)27-20(24-25-22(27)30)16-9-10-26(12-16)21(29)14-1-2-14/h3-8,11,14,16,28H,1-2,9-10,12H2,(H,25,30).
What are the key properties of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 408.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71113604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).