[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride

C22H22ClFN4O2 — CID 171707660

IUPAC[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCl.O=C(c1cc(-c2ccccc2O)n[nH]1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C22H21FN4O2.ClH/c23-15-5-3-4-13(8-15)21-17-11-24-10-14(17)12-27(21)22(29)19-9-18(25-26-19)16-6-1-2-7-20(16)28;/h1-9,14,17,21,24,28H,10-12H2,(H,25,26);1H/t14-,17-,21+;/m0./s1
InChIKeyDLXGMNBMZNUEED-FMFMFZFVSA-N
MW428.90 g/mol
LogP3.38
Rot. Bonds3

About [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride

[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride (PubChem CID 171707660) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
PubChem CID171707660
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCl.O=C(c1cc(-c2ccccc2O)n[nH]1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C22H21FN4O2.ClH/c23-15-5-3-4-13(8-15)21-17-11-24-10-14(17)12-27(21)22(29)19-9-18(25-26-19)16-6-1-2-7-20(16)28;/h1-9,14,17,21,24,28H,10-12H2,(H,25,26);1H/t14-,17-,21+;/m0./s1
InChIKeyDLXGMNBMZNUEED-FMFMFZFVSA-N
XLogP3.38
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 171707006
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride
CID 171709725
3-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridazin-6-one;hydrochloride
CID 171711993
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 171710235
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 171709534
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171712001
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclohexyl)methanone;hydrochloride
CID 171711299
5-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrimidine-2,4-dione;hydrochloride
CID 171707607
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride
CID 171707977
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone;dihydrochloride
CID 171325652
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-cyclohexylpiperidin-4-yl)methanone;dihydrochloride
CID 171325950
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
CID 171710345

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The IUPAC name of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride (CID 171707660) is [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The canonical SMILES for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride is Cl.O=C(c1cc(-c2ccccc2O)n[nH]1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1.
What is the InChIKey of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
The InChIKey is DLXGMNBMZNUEED-FMFMFZFVSA-N. The full InChI is InChI=1S/C22H21FN4O2.ClH/c23-15-5-3-4-13(8-15)21-17-11-24-10-14(17)12-27(21)22(29)19-9-18(25-26-19)16-6-1-2-7-20(16)28;/h1-9,14,17,21,24,28H,10-12H2,(H,25,26);1H/t14-,17-,21+;/m0./s1.
What are the key properties of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride?
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride has a molecular weight of 428.90 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 171707660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).