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

C23H23FN4O2 — CID 67355675

IUPAC3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(-c3cccc(F)c3)cc2)CCNC1
InChIInChI=1S/C23H23FN4O2/c24-18-3-1-2-17(12-18)15-6-8-19(9-7-15)28-20(26-27-22(28)30)13-23(10-11-25-14-23)21(29)16-4-5-16/h1-3,6-9,12,16,25H,4-5,10-11,13-14H2,(H,27,30)/t23-/m0/s1
InChIKeyBNJQKDMYAHSBFU-QHCPKHFHSA-N
MW406.46 g/mol
LogP2.87
Rot. Bonds6

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

3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 67355675) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID67355675
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(-c3cccc(F)c3)cc2)CCNC1
InChIInChI=1S/C23H23FN4O2/c24-18-3-1-2-17(12-18)15-6-8-19(9-7-15)28-20(26-27-22(28)30)13-23(10-11-25-14-23)21(29)16-4-5-16/h1-3,6-9,12,16,25H,4-5,10-11,13-14H2,(H,27,30)/t23-/m0/s1
InChIKeyBNJQKDMYAHSBFU-QHCPKHFHSA-N
XLogP2.87
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
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)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one (CID 67355675) is 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(-c3cccc(F)c3)cc2)CCNC1.
What is the InChIKey of 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BNJQKDMYAHSBFU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23FN4O2/c24-18-3-1-2-17(12-18)15-6-8-19(9-7-15)28-20(26-27-22(28)30)13-23(10-11-25-14-23)21(29)16-4-5-16/h1-3,6-9,12,16,25H,4-5,10-11,13-14H2,(H,27,30)/t23-/m0/s1.
What are the key properties of 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 406.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67355675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).