(3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride

C17H21ClN4O2 — CID 154922342

IUPAC(3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCOc1ccc(-c2[nH]ncc2CN2C(=O)C[C@H]3NCC[C@H]32)cc1.Cl
InChIInChI=1S/C17H20N4O2.ClH/c1-23-13-4-2-11(3-5-13)17-12(9-19-20-17)10-21-15-6-7-18-14(15)8-16(21)22;/h2-5,9,14-15,18H,6-8,10H2,1H3,(H,19,20);1H/t14-,15-;/m1./s1
InChIKeyBJMCWDMRBXYGPE-CTHHTMFSSA-N
MW348.83 g/mol
LogP1.97
Rot. Bonds4

About (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride

(3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 154922342) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID154922342
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name(3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCOc1ccc(-c2[nH]ncc2CN2C(=O)C[C@H]3NCC[C@H]32)cc1.Cl
InChIInChI=1S/C17H20N4O2.ClH/c1-23-13-4-2-11(3-5-13)17-12(9-19-20-17)10-21-15-6-7-18-14(15)8-16(21)22;/h2-5,9,14-15,18H,6-8,10H2,1H3,(H,19,20);1H/t14-,15-;/m1./s1
InChIKeyBJMCWDMRBXYGPE-CTHHTMFSSA-N
XLogP1.97
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride with MolForge

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Related Compounds

(8aR,11aS)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201594
(3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 139598523
(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 155875079
4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole
CID 128978591
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CID 97206014
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(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 154922342) is (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride.
What is the SMILES notation for (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride is COc1ccc(-c2[nH]ncc2CN2C(=O)C[C@H]3NCC[C@H]32)cc1.Cl.
What is the InChIKey of (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is BJMCWDMRBXYGPE-CTHHTMFSSA-N. The full InChI is InChI=1S/C17H20N4O2.ClH/c1-23-13-4-2-11(3-5-13)17-12(9-19-20-17)10-21-15-6-7-18-14(15)8-16(21)22;/h2-5,9,14-15,18H,6-8,10H2,1H3,(H,19,20);1H/t14-,15-;/m1./s1.
What are the key properties of (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride is sourced from PubChem (CID 154922342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).