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

C24H25FN4O3 — CID 67376166

IUPAC3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C24H25FN4O3/c1-32-19-7-4-16(5-8-19)18-6-9-21(20(25)13-18)29-22(26-27-24(29)31)12-15-10-11-28(14-15)23(30)17-2-3-17/h4-9,13,15,17H,2-3,10-12,14H2,1H3,(H,27,31)/t15-/m0/s1
InChIKeyVNHPSGZCWJSENS-HNNXBMFYSA-N
MW436.49 g/mol
LogP3.18
Rot. Bonds6

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

3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 67376166) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID67376166
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C24H25FN4O3/c1-32-19-7-4-16(5-8-19)18-6-9-21(20(25)13-18)29-22(26-27-24(29)31)12-15-10-11-28(14-15)23(30)17-2-3-17/h4-9,13,15,17H,2-3,10-12,14H2,1H3,(H,27,31)/t15-/m0/s1
InChIKeyVNHPSGZCWJSENS-HNNXBMFYSA-N
XLogP3.18
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (CID 67376166) is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)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-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is COc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1.
What is the InChIKey of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VNHPSGZCWJSENS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-32-19-7-4-16(5-8-19)18-6-9-21(20(25)13-18)29-22(26-27-24(29)31)12-15-10-11-28(14-15)23(30)17-2-3-17/h4-9,13,15,17H,2-3,10-12,14H2,1H3,(H,27,31)/t15-/m0/s1.
What are the key properties of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 436.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 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-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67376166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).