2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

C22H32N4O — CID 46953523

IUPAC2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESCc1ccccc1-n1nc(C)c(CN2CC3CCCN3C[C@@H]2CCO)c1C
InChIInChI=1S/C22H32N4O/c1-16-7-4-5-9-22(16)26-18(3)21(17(2)23-26)15-25-14-19-8-6-11-24(19)13-20(25)10-12-27/h4-5,7,9,19-20,27H,6,8,10-15H2,1-3H3/t19?,20-/m0/s1
InChIKeyXFROIBJPMUUNTR-ANYOKISRSA-N
MW368.53 g/mol
LogP2.83
Rot. Bonds5

About 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (PubChem CID 46953523) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
PubChem CID46953523
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESCc1ccccc1-n1nc(C)c(CN2CC3CCCN3C[C@@H]2CCO)c1C
InChIInChI=1S/C22H32N4O/c1-16-7-4-5-9-22(16)26-18(3)21(17(2)23-26)15-25-14-19-8-6-11-24(19)13-20(25)10-12-27/h4-5,7,9,19-20,27H,6,8,10-15H2,1-3H3/t19?,20-/m0/s1
InChIKeyXFROIBJPMUUNTR-ANYOKISRSA-N
XLogP2.83
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The IUPAC name of 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (CID 46953523) is 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is Cc1ccccc1-n1nc(C)c(CN2CC3CCCN3C[C@@H]2CCO)c1C.
What is the InChIKey of 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The InChIKey is XFROIBJPMUUNTR-ANYOKISRSA-N. The full InChI is InChI=1S/C22H32N4O/c1-16-7-4-5-9-22(16)26-18(3)21(17(2)23-26)15-25-14-19-8-6-11-24(19)13-20(25)10-12-27/h4-5,7,9,19-20,27H,6,8,10-15H2,1-3H3/t19?,20-/m0/s1.
What are the key properties of 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol has a molecular weight of 368.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is sourced from PubChem (CID 46953523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).