(3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C21H29N3O2 — CID 163317280

IUPAC(3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3cn[nH]c3-c3ccc(OC)cc3)C[C@H]21
InChIInChI=1S/C21H29N3O2/c1-3-21(25)10-4-5-16-12-24(14-19(16)21)13-17-11-22-23-20(17)15-6-8-18(26-2)9-7-15/h6-9,11,16,19,25H,3-5,10,12-14H2,1-2H3,(H,22,23)/t16-,19+,21-/m0/s1
InChIKeyBUADEBHSUKLQLF-SCWSEQNSSA-N
MW355.48 g/mol
LogP3.46
Rot. Bonds5

About (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 163317280) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID163317280
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3cn[nH]c3-c3ccc(OC)cc3)C[C@H]21
InChIInChI=1S/C21H29N3O2/c1-3-21(25)10-4-5-16-12-24(14-19(16)21)13-17-11-22-23-20(17)15-6-8-18(26-2)9-7-15/h6-9,11,16,19,25H,3-5,10,12-14H2,1-2H3,(H,22,23)/t16-,19+,21-/m0/s1
InChIKeyBUADEBHSUKLQLF-SCWSEQNSSA-N
XLogP3.46
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 163317280) is (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@]1(O)CCC[C@H]2CN(Cc3cn[nH]c3-c3ccc(OC)cc3)C[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is BUADEBHSUKLQLF-SCWSEQNSSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-21(25)10-4-5-16-12-24(14-19(16)21)13-17-11-22-23-20(17)15-6-8-18(26-2)9-7-15/h6-9,11,16,19,25H,3-5,10,12-14H2,1-2H3,(H,22,23)/t16-,19+,21-/m0/s1.
What are the key properties of (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 355.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 163317280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).