(3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C22H18FN3O3 — CID 162636661

IUPAC(3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESO=C1OC[C@H]2CN(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C22H18FN3O3/c23-16-8-6-14(7-9-16)20-19(12-26(24-20)17-4-2-1-3-5-17)21(27)25-10-15-13-29-22(28)18(15)11-25/h1-9,12,15,18H,10-11,13H2/t15-,18-/m1/s1
InChIKeyULEBCFOIIHPHLF-CRAIPNDOSA-N
MW391.40 g/mol
LogP2.92
Rot. Bonds3

About (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 162636661) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID162636661
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name(3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESO=C1OC[C@H]2CN(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C22H18FN3O3/c23-16-8-6-14(7-9-16)20-19(12-26(24-20)17-4-2-1-3-5-17)21(27)25-10-15-13-29-22(28)18(15)11-25/h1-9,12,15,18H,10-11,13H2/t15-,18-/m1/s1
InChIKeyULEBCFOIIHPHLF-CRAIPNDOSA-N
XLogP2.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163317728
cyclopropyl-[4-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 17430545
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 120657857
(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126439989
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
[4-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55850978
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CID 26419045
3-(4-fluorophenyl)-N',N'-dimethyl-1-phenylpyrazole-4-carbohydrazide
CID 9163796
N-benzyl-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1356321
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 162636661) is (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is O=C1OC[C@H]2CN(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is ULEBCFOIIHPHLF-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H18FN3O3/c23-16-8-6-14(7-9-16)20-19(12-26(24-20)17-4-2-1-3-5-17)21(27)25-10-15-13-29-22(28)18(15)11-25/h1-9,12,15,18H,10-11,13H2/t15-,18-/m1/s1.
What are the key properties of (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 391.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 162636661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).