(2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C17H21N3O3 — CID 135095107

IUPAC(2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(-n2cccn2)c(CN2C[C@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C17H21N3O3/c1-11-6-12(2)16(20-5-3-4-18-20)13(7-11)9-19-10-14(21)8-15(19)17(22)23/h3-7,14-15,21H,8-10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyHXCOMKCKIIVILV-CABCVRRESA-N
MW315.37 g/mol
LogP1.51
Rot. Bonds4

About (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 135095107) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID135095107
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(-n2cccn2)c(CN2C[C@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C17H21N3O3/c1-11-6-12(2)16(20-5-3-4-18-20)13(7-11)9-19-10-14(21)8-15(19)17(22)23/h3-7,14-15,21H,8-10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyHXCOMKCKIIVILV-CABCVRRESA-N
XLogP1.51
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155501507
(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134710680
5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
CID 31162447
(3R)-4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]morpholine-3-carboxylic acid
CID 91840072
4-hydroxy-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 114351248
4-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 114351745
4-hydroxy-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
CID 114351359
1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351656
1-[(6-fluoroquinolin-8-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351327
1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351750
1-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351539
4-hydroxy-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114351529

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 135095107) is (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cc1cc(C)c(-n2cccn2)c(CN2C[C@H](O)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HXCOMKCKIIVILV-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-6-12(2)16(20-5-3-4-18-20)13(7-11)9-19-10-14(21)8-15(19)17(22)23/h3-7,14-15,21H,8-10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135095107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).