[(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C23H28N6O — CID 175860924

IUPAC[(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCCc1ccc(-n2c(C)nnc2C2[C@H]3CN(C(=O)c4cc(C(C)C)[nH]n4)C[C@@H]23)cc1
InChIInChI=1S/C23H28N6O/c1-5-15-6-8-16(9-7-15)29-14(4)24-27-22(29)21-17-11-28(12-18(17)21)23(30)20-10-19(13(2)3)25-26-20/h6-10,13,17-18,21H,5,11-12H2,1-4H3,(H,25,26)/t17-,18+,21?
InChIKeyRMERQNHANPSEJA-HTZLVSCSSA-N
MW404.52 g/mol
LogP3.47
Rot. Bonds5

About [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 175860924) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID175860924
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name[(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCCc1ccc(-n2c(C)nnc2C2[C@H]3CN(C(=O)c4cc(C(C)C)[nH]n4)C[C@@H]23)cc1
InChIInChI=1S/C23H28N6O/c1-5-15-6-8-16(9-7-15)29-14(4)24-27-22(29)21-17-11-28(12-18(17)21)23(30)20-10-19(13(2)3)25-26-20/h6-10,13,17-18,21H,5,11-12H2,1-4H3,(H,25,26)/t17-,18+,21?
InChIKeyRMERQNHANPSEJA-HTZLVSCSSA-N
XLogP3.47
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone with MolForge

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Related Compounds

[6-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 167524533
3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 166520449
(4-methylthiophen-2-yl)-[3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
CID 167524597
piperazin-1-yl-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 82509447
[3-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110900803
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 24811530
(2R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)morpholine-2-carboxylic acid
CID 124681565
[3-(6-methyl-4-pyridin-4-yl-2-pyridinyl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 121279702
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95543467
[(1S,2R,3R,6R,7R)-2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 124830226
1-methyl-N-[(3S)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 121279422
1-cyano-N-[(3R)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 121279425

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 175860924) is [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is CCc1ccc(-n2c(C)nnc2C2[C@H]3CN(C(=O)c4cc(C(C)C)[nH]n4)C[C@@H]23)cc1.
What is the InChIKey of [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is RMERQNHANPSEJA-HTZLVSCSSA-N. The full InChI is InChI=1S/C23H28N6O/c1-5-15-6-8-16(9-7-15)29-14(4)24-27-22(29)21-17-11-28(12-18(17)21)23(30)20-10-19(13(2)3)25-26-20/h6-10,13,17-18,21H,5,11-12H2,1-4H3,(H,25,26)/t17-,18+,21?.
What are the key properties of [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 404.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 175860924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).