3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid

C14H15N3O2 — CID 117396305

IUPAC3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCN1CC(c2ccc(-c3cc(C(=O)O)[nH]n3)cc2)C1
InChIInChI=1S/C14H15N3O2/c1-17-7-11(8-17)9-2-4-10(5-3-9)12-6-13(14(18)19)16-15-12/h2-6,11H,7-8H2,1H3,(H,15,16)(H,18,19)
InChIKeyOFXJBNUBLHKSPL-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.80
Rot. Bonds3

About 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117396305) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117396305
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCN1CC(c2ccc(-c3cc(C(=O)O)[nH]n3)cc2)C1
InChIInChI=1S/C14H15N3O2/c1-17-7-11(8-17)9-2-4-10(5-3-9)12-6-13(14(18)19)16-15-12/h2-6,11H,7-8H2,1H3,(H,15,16)(H,18,19)
InChIKeyOFXJBNUBLHKSPL-UHFFFAOYSA-N
XLogP1.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
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CID 115003443
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3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
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3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 82306077
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3-(4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 115003623
3-(1-methylindazol-5-yl)-1H-pyrazole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 117396305) is 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid is CN1CC(c2ccc(-c3cc(C(=O)O)[nH]n3)cc2)C1.
What is the InChIKey of 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is OFXJBNUBLHKSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-17-7-11(8-17)9-2-4-10(5-3-9)12-6-13(14(18)19)16-15-12/h2-6,11H,7-8H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117396305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).