(3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole

C13H16N2O — CID 163039581

IUPAC(3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
SMILESCOc1ccc([C@H]2C=NN3CCC[C@H]23)cc1
InChIInChI=1S/C13H16N2O/c1-16-11-6-4-10(5-7-11)12-9-14-15-8-2-3-13(12)15/h4-7,9,12-13H,2-3,8H2,1H3/t12-,13-/m1/s1
InChIKeyPBDGBPMJSGCVLA-CHWSQXEVSA-N
MW216.28 g/mol
LogP2.24
Rot. Bonds2

About (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole

(3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole (PubChem CID 163039581) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole.

Molecular Properties

Compound Name(3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
PubChem CID163039581
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
SMILESCOc1ccc([C@H]2C=NN3CCC[C@H]23)cc1
InChIInChI=1S/C13H16N2O/c1-16-11-6-4-10(5-7-11)12-9-14-15-8-2-3-13(12)15/h4-7,9,12-13H,2-3,8H2,1H3/t12-,13-/m1/s1
InChIKeyPBDGBPMJSGCVLA-CHWSQXEVSA-N
XLogP2.24
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole with MolForge

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Related Compounds

4-(4-methoxyphenyl)-4,4a,5,6,7,8-hexahydro-1H-pyrido[1,2-c]pyrimidine
CID 101087252
(3R)-1-chloro-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 139505468
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090
(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
4-(4-methoxyphenyl)-1,2-dimethyl-5,6-dihydro-4H-pyrimidine
CID 117068615
2-[4-(4-methoxyphenoxy)phenyl]-1-methylpyrrolidine
CID 54238454
(4R)-4-(4-methoxyphenyl)-1,2-dimethyl-5,6-dihydro-4H-pyrimidine
CID 97356672
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045
1-tert-butyl-4-(4-methoxyphenyl)piperidine
CID 58245809

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole?
The IUPAC name of (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole (CID 163039581) is (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole.
What is the SMILES notation for (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole?
The canonical SMILES for (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole is COc1ccc([C@H]2C=NN3CCC[C@H]23)cc1.
What is the InChIKey of (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole?
The InChIKey is PBDGBPMJSGCVLA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16N2O/c1-16-11-6-4-10(5-7-11)12-9-14-15-8-2-3-13(12)15/h4-7,9,12-13H,2-3,8H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole?
(3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole has a molecular weight of 216.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole is sourced from PubChem (CID 163039581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).