cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

C24H26N4O — CID 56944098

IUPACcyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C24H26N4O/c1-17-2-4-19(5-3-17)20-6-8-21(9-7-20)23-26-25-16-28(23)15-18-12-13-27(14-18)24(29)22-10-11-22/h2-9,16,18,22H,10-15H2,1H3/t18-/m1/s1
InChIKeyFXSYXMJBQLBENQ-GOSISDBHSA-N
MW386.50 g/mol
LogP4.18
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 56944098) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID56944098
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Namecyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C24H26N4O/c1-17-2-4-19(5-3-17)20-6-8-21(9-7-20)23-26-25-16-28(23)15-18-12-13-27(14-18)24(29)22-10-11-22/h2-9,16,18,22H,10-15H2,1H3/t18-/m1/s1
InChIKeyFXSYXMJBQLBENQ-GOSISDBHSA-N
XLogP4.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[3-[[3-[4-(4-hydroxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 137152153
cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944001
cyclopropyl-[(3S)-3-[[3-[4-(1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56943806
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944298
cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 86691133
[(3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 86691132
5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 86689386
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
cyclopropyl-[(3S)-3-[[4-methyl-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66580226
cyclopropyl-[3-[[2-[4-(1H-indol-5-yl)phenyl]imidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944874
cyclopropyl-[3-[[2-[4-(4-fluorophenyl)-2-methylphenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66804039

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 56944098) is cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2ccc(-c3nncn3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is FXSYXMJBQLBENQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26N4O/c1-17-2-4-19(5-3-17)20-6-8-21(9-7-20)23-26-25-16-28(23)15-18-12-13-27(14-18)24(29)22-10-11-22/h2-9,16,18,22H,10-15H2,1H3/t18-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 386.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56944098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).