(3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one

C22H22FN3O2 — CID 99930935

IUPAC(3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one
SMILESO=C(C[C@@H](c1ccccc1)c1ccc(F)cc1)N1Cc2cnn(CCO)c2C1
InChIInChI=1S/C22H22FN3O2/c23-19-8-6-17(7-9-19)20(16-4-2-1-3-5-16)12-22(28)25-14-18-13-24-26(10-11-27)21(18)15-25/h1-9,13,20,27H,10-12,14-15H2/t20-/m0/s1
InChIKeySWHWSLABZRJVAF-FQEVSTJZSA-N
MW379.44 g/mol
LogP3.08
Rot. Bonds6

About (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one

(3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one (PubChem CID 99930935) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one
PubChem CID99930935
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name(3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one
SMILESO=C(C[C@@H](c1ccccc1)c1ccc(F)cc1)N1Cc2cnn(CCO)c2C1
InChIInChI=1S/C22H22FN3O2/c23-19-8-6-17(7-9-19)20(16-4-2-1-3-5-16)12-22(28)25-14-18-13-24-26(10-11-27)21(18)15-25/h1-9,13,20,27H,10-12,14-15H2/t20-/m0/s1
InChIKeySWHWSLABZRJVAF-FQEVSTJZSA-N
XLogP3.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one
CID 95198038
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 74250471
3-(1H-benzimidazol-2-yl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]propan-1-one
CID 56752949
1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3,3-diphenylpropan-1-one
CID 121191045
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 55657332
1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-morpholin-4-yl-2-pyridin-3-ylethanone
CID 72917291
[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 56744876
2-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-1-[1-(2-methoxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone
CID 161479984
[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 95202129
2-[5-(3-fluoro-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
CID 56743754
(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)-1-piperidin-1-ylpropan-1-one
CID 947485
1-(4-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one
CID 28804060

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one (CID 99930935) is (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one is O=C(C[C@@H](c1ccccc1)c1ccc(F)cc1)N1Cc2cnn(CCO)c2C1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one?
The InChIKey is SWHWSLABZRJVAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-19-8-6-17(7-9-19)20(16-4-2-1-3-5-16)12-22(28)25-14-18-13-24-26(10-11-27)21(18)15-25/h1-9,13,20,27H,10-12,14-15H2/t20-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one?
(3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one has a molecular weight of 379.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 99930935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).