(3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

C18H21N3O3 — CID 154843214

IUPAC(3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(Cn3cccn3)cc2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C18H21N3O3/c1-13-10-20(12-18(13,2)17(23)24)16(22)15-6-4-14(5-7-15)11-21-9-3-8-19-21/h3-9,13H,10-12H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyADFFSQPFZVBAHG-FZKQIMNGSA-N
MW327.38 g/mol
LogP2.11
Rot. Bonds4

About (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 154843214) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID154843214
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(Cn3cccn3)cc2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C18H21N3O3/c1-13-10-20(12-18(13,2)17(23)24)16(22)15-6-4-14(5-7-15)11-21-9-3-8-19-21/h3-9,13H,10-12H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyADFFSQPFZVBAHG-FZKQIMNGSA-N
XLogP2.11
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-methylpiperazin-1-yl]-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 124695746
4-hydroxy-1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidine-4-carboxylic acid
CID 119250921
(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628965
(3-hydroxypiperidin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 110883852
(4-propylpiperazin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 39855099
[4-(pyrazol-1-ylmethyl)phenyl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95277241
N-[[(3R)-1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51954491
2-[cyclopropyl-[4-(pyrazol-1-ylmethyl)benzoyl]amino]acetic acid
CID 119194650
[4-(2-hydroxypropyl)piperazin-1-yl]-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 56802463
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
[4-(pyrazol-1-ylmethyl)phenyl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95347004

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 154843214) is (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(Cn3cccn3)cc2)C[C@@]1(C)C(=O)O.
What is the InChIKey of (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ADFFSQPFZVBAHG-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-10-20(12-18(13,2)17(23)24)16(22)15-6-4-14(5-7-15)11-21-9-3-8-19-21/h3-9,13H,10-12H2,1-2H3,(H,23,24)/t13-,18-/m1/s1.
What are the key properties of (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154843214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).