(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

C18H16N4O3S — CID 125149679

IUPAC(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C18H16N4O3S/c23-17(21-8-4-7-15(21)18(24)25)14-11-26-16(20-14)12-9-19-22(10-12)13-5-2-1-3-6-13/h1-3,5-6,9-11,15H,4,7-8H2,(H,24,25)/t15-/m0/s1
InChIKeyRPKOLNLBHPVNBZ-HNNXBMFYSA-N
MW368.42 g/mol
LogP2.68
Rot. Bonds4

About (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 125149679) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID125149679
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C18H16N4O3S/c23-17(21-8-4-7-15(21)18(24)25)14-11-26-16(20-14)12-9-19-22(10-12)13-5-2-1-3-6-13/h1-3,5-6,9-11,15H,4,7-8H2,(H,24,25)/t15-/m0/s1
InChIKeyRPKOLNLBHPVNBZ-HNNXBMFYSA-N
XLogP2.68
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119215956
6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122113740
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414
[3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 168858565
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 119486756
[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 168858604
1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 119175795
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 167911729
(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119364879
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 119541911
(2R)-1-(1-phenylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921319
N-cyclopentyl-N-ethyl-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 168858531

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 125149679) is (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RPKOLNLBHPVNBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-17(21-8-4-7-15(21)18(24)25)14-11-26-16(20-14)12-9-19-22(10-12)13-5-2-1-3-6-13/h1-3,5-6,9-11,15H,4,7-8H2,(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 368.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125149679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).