(3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C13H13N3O3S — CID 126444333

IUPAC(3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cn[nH]c2-c2cccs2)C1
InChIInChI=1S/C13H13N3O3S/c17-12(16-4-3-8(7-16)13(18)19)9-6-14-15-11(9)10-2-1-5-20-10/h1-2,5-6,8H,3-4,7H2,(H,14,15)(H,18,19)/t8-/m0/s1
InChIKeyZSLBKYLKWUQYGT-QMMMGPOBSA-N
MW291.33 g/mol
LogP1.68
Rot. Bonds3

About (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 126444333) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID126444333
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cn[nH]c2-c2cccs2)C1
InChIInChI=1S/C13H13N3O3S/c17-12(16-4-3-8(7-16)13(18)19)9-6-14-15-11(9)10-2-1-5-20-10/h1-2,5-6,8H,3-4,7H2,(H,14,15)(H,18,19)/t8-/m0/s1
InChIKeyZSLBKYLKWUQYGT-QMMMGPOBSA-N
XLogP1.68
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 129466182
1-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354808
(3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610704
[3-(1H-pyrazol-5-yl)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 56753766
[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 95215058
(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 50978348
1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355098
(3-benzylpiperazin-1-yl)-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 166362581
1-(2-thiophen-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354254
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 71824781
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 79030002
(3S)-1-(1-phenyl-5-thiophen-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610532

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 126444333) is (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2cn[nH]c2-c2cccs2)C1.
What is the InChIKey of (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZSLBKYLKWUQYGT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-12(16-4-3-8(7-16)13(18)19)9-6-14-15-11(9)10-2-1-5-20-10/h1-2,5-6,8H,3-4,7H2,(H,14,15)(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 126444333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).