1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid

C13H13N3O3S — CID 72929172

IUPAC1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CCC3C(=O)O)n[nH]2)s1
InChIInChI=1S/C13H13N3O3S/c1-7-2-3-11(20-7)8-6-9(15-14-8)12(17)16-5-4-10(16)13(18)19/h2-3,6,10H,4-5H2,1H3,(H,14,15)(H,18,19)
InChIKeyLANQYNCJLSEBRA-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.75
Rot. Bonds3

About 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid

1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid (PubChem CID 72929172) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
PubChem CID72929172
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CCC3C(=O)O)n[nH]2)s1
InChIInChI=1S/C13H13N3O3S/c1-7-2-3-11(20-7)8-6-9(15-14-8)12(17)16-5-4-10(16)13(18)19/h2-3,6,10H,4-5H2,1H3,(H,14,15)(H,18,19)
InChIKeyLANQYNCJLSEBRA-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
CID 97284605
[2-(4-fluorophenyl)azetidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 70713095
[(3R)-3-methylmorpholin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 37192686
1-(5-methylthiophene-2-carbonyl)azetidine-2-carboxylic acid
CID 130645542
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 30836006
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 133112307
[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 97123063
(2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 70748805
(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155497530
1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 25348298
[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone
CID 70777109
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
CID 97274526

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid (CID 72929172) is 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid is Cc1ccc(-c2cc(C(=O)N3CCC3C(=O)O)n[nH]2)s1.
What is the InChIKey of 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid?
The InChIKey is LANQYNCJLSEBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-2-3-11(20-7)8-6-9(15-14-8)12(17)16-5-4-10(16)13(18)19/h2-3,6,10H,4-5H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid?
1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 72929172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).