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

C23H23FN4O3 — CID 67375670

IUPAC3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cccc(O)c3)cc2F)C1
InChIInChI=1S/C23H23FN4O3/c24-19-12-17(16-2-1-3-18(29)11-16)6-7-20(19)28-21(25-26-23(28)31)10-14-8-9-27(13-14)22(30)15-4-5-15/h1-3,6-7,11-12,14-15,29H,4-5,8-10,13H2,(H,26,31)/t14-/m0/s1
InChIKeyCFPYHWOVEMLEKR-AWEZNQCLSA-N
MW422.46 g/mol
LogP2.87
Rot. Bonds5

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

3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 67375670) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID67375670
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cccc(O)c3)cc2F)C1
InChIInChI=1S/C23H23FN4O3/c24-19-12-17(16-2-1-3-18(29)11-16)6-7-20(19)28-21(25-26-23(28)31)10-14-8-9-27(13-14)22(30)15-4-5-15/h1-3,6-7,11-12,14-15,29H,4-5,8-10,13H2,(H,26,31)/t14-/m0/s1
InChIKeyCFPYHWOVEMLEKR-AWEZNQCLSA-N
XLogP2.87
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (CID 67375670) is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cccc(O)c3)cc2F)C1.
What is the InChIKey of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CFPYHWOVEMLEKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23FN4O3/c24-19-12-17(16-2-1-3-18(29)11-16)6-7-20(19)28-21(25-26-23(28)31)10-14-8-9-27(13-14)22(30)15-4-5-15/h1-3,6-7,11-12,14-15,29H,4-5,8-10,13H2,(H,26,31)/t14-/m0/s1.
What are the key properties of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 422.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67375670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).