3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one

C21H20ClN3O3 — CID 160753900

IUPAC3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C21H20ClN3O3/c22-16-5-1-13(2-6-16)3-8-20(27)19-10-17(26)12-25(19)21(28)14-4-7-18-15(9-14)11-23-24-18/h1-2,4-7,9,11,17,19,26H,3,8,10,12H2,(H,23,24)/t17-,19+/m1/s1
InChIKeyRXEDYEZQBJTKBC-MJGOQNOKSA-N
MW397.86 g/mol
LogP2.99
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one

3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one (PubChem CID 160753900) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one
PubChem CID160753900
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C21H20ClN3O3/c22-16-5-1-13(2-6-16)3-8-20(27)19-10-17(26)12-25(19)21(28)14-4-7-18-15(9-14)11-23-24-18/h1-2,4-7,9,11,17,19,26H,3,8,10,12H2,(H,23,24)/t17-,19+/m1/s1
InChIKeyRXEDYEZQBJTKBC-MJGOQNOKSA-N
XLogP2.99
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-1-(4-chlorobenzoyl)-4-hydroxy-N-(1H-indazol-5-yl)pyrrolidine-2-carboxamide
CID 117073955
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 159076231
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one
CID 158914881
1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one
CID 159636661
4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide
CID 147474766
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(3-hydroxypyrrolidin-1-yl)-(1H-indazol-5-yl)methanone
CID 62916238
[4-(4-chlorophenoxy)piperidin-1-yl]-(1H-indazol-5-yl)methanone
CID 117073747
(3-hydroxypiperidin-1-yl)-(1H-indazol-5-yl)methanone
CID 43502692
[(3S)-3-hydroxypiperidin-1-yl]-(1H-indazol-5-yl)methanone
CID 93084212
2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
CID 117073092
(2R,4R)-1-[2-(4-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 141098596

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one (CID 160753900) is 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2[nH]ncc2c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one?
The InChIKey is RXEDYEZQBJTKBC-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-16-5-1-13(2-6-16)3-8-20(27)19-10-17(26)12-25(19)21(28)14-4-7-18-15(9-14)11-23-24-18/h1-2,4-7,9,11,17,19,26H,3,8,10,12H2,(H,23,24)/t17-,19+/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one?
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one has a molecular weight of 397.86 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 160753900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).