1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone

C24H22ClN5O2 — CID 158370172

IUPAC1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone
SMILESCOc1cc(CC(=O)c2nnn3c2CC[C@@H]3c2ccc(Cl)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22ClN5O2/c1-15-13-29(14-26-15)20-8-3-16(12-23(20)32-2)11-22(31)24-21-10-9-19(30(21)28-27-24)17-4-6-18(25)7-5-17/h3-8,12-14,19H,9-11H2,1-2H3/t19-/m1/s1
InChIKeyGUNBCAVIPKIRHM-LJQANCHMSA-N
MW447.93 g/mol
LogP4.40
Rot. Bonds6

About 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone

1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone (PubChem CID 158370172) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone
PubChem CID158370172
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone
SMILESCOc1cc(CC(=O)c2nnn3c2CC[C@@H]3c2ccc(Cl)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22ClN5O2/c1-15-13-29(14-26-15)20-8-3-16(12-23(20)32-2)11-22(31)24-21-10-9-19(30(21)28-27-24)17-4-6-18(25)7-5-17/h3-8,12-14,19H,9-11H2,1-2H3/t19-/m1/s1
InChIKeyGUNBCAVIPKIRHM-LJQANCHMSA-N
XLogP4.40
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-(4-chlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 72943559
7-(3,4-dichlorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxamide
CID 72944891
3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1H-indolizin-5-one
CID 59591030
N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 72943561
5-(4-chlorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-7-one
CID 58375688
3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 160616712
2-[(4-chlorophenyl)methyl]-4-methoxy-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1,3,5-triazine
CID 161459860
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
(1R,3Z,6S,8aR)-6-(4-chlorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 59317665
N-[1-[(4-chlorophenyl)methyl]-5-hydroxypiperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 52936019
(8R)-8-(4-chlorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299770
(5R)-5-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299690

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone (CID 158370172) is 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone is COc1cc(CC(=O)c2nnn3c2CC[C@@H]3c2ccc(Cl)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone?
The InChIKey is GUNBCAVIPKIRHM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-15-13-29(14-26-15)20-8-3-16(12-23(20)32-2)11-22(31)24-21-10-9-19(30(21)28-27-24)17-4-6-18(25)7-5-17/h3-8,12-14,19H,9-11H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone?
1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone has a molecular weight of 447.93 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 158370172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).