[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone

C23H28N4O2 — CID 99774743

IUPAC[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C)n1-c1c(C(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)cnn1C
InChIInChI=1S/C23H28N4O2/c1-16-11-12-17(2)27(16)22-20(15-24-25(22)3)23(29)26-13-7-10-19(26)14-21(28)18-8-5-4-6-9-18/h4-6,8-9,11-12,15,19,21,28H,7,10,13-14H2,1-3H3/t19-,21-/m0/s1
InChIKeyYSXPNHZGFVZTQP-FPOVZHCZSA-N
MW392.50 g/mol
LogP3.56
Rot. Bonds5

About [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone

[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone (PubChem CID 99774743) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
PubChem CID99774743
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C)n1-c1c(C(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)cnn1C
InChIInChI=1S/C23H28N4O2/c1-16-11-12-17(2)27(16)22-20(15-24-25(22)3)23(29)26-13-7-10-19(26)14-21(28)18-8-5-4-6-9-18/h4-6,8-9,11-12,15,19,21,28H,7,10,13-14H2,1-3H3/t19-,21-/m0/s1
InChIKeyYSXPNHZGFVZTQP-FPOVZHCZSA-N
XLogP3.56
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,5-dimethylpyrazol-3-yl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472339
(1,5-dimethylpyrazol-4-yl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79547117
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carboxamide
CID 124880451
(2-ethyl-1H-imidazol-5-yl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111781389
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 97000799
(5-chloro-2-pyridinyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472239
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441
[2-(dimethylamino)-4-pyridinyl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472375
(2R)-2-amino-1-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125118441
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111472411
(3,5-difluorophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472321
(6-fluoro-2-pyridinyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 109389072

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone (CID 99774743) is [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone is Cc1ccc(C)n1-c1c(C(=O)N2CCC[C@H]2C[C@H](O)c2ccccc2)cnn1C.
What is the InChIKey of [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
The InChIKey is YSXPNHZGFVZTQP-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-11-12-17(2)27(16)22-20(15-24-25(22)3)23(29)26-13-7-10-19(26)14-21(28)18-8-5-4-6-9-18/h4-6,8-9,11-12,15,19,21,28H,7,10,13-14H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone has a molecular weight of 392.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazol-4-yl]-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99774743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).