2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid

C18H19N5O2 — CID 110097306

IUPAC2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1cn[nH]c1C1CN(Cc2cnn(-c3ccccc3C(=O)O)c2)C1
InChIInChI=1S/C18H19N5O2/c1-12-6-19-21-17(12)14-10-22(11-14)8-13-7-20-23(9-13)16-5-3-2-4-15(16)18(24)25/h2-7,9,14H,8,10-11H2,1H3,(H,19,21)(H,24,25)
InChIKeyOWCMKYRIAIUTHK-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.20
Rot. Bonds5

About 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid

2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid (PubChem CID 110097306) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
PubChem CID110097306
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1cn[nH]c1C1CN(Cc2cnn(-c3ccccc3C(=O)O)c2)C1
InChIInChI=1S/C18H19N5O2/c1-12-6-19-21-17(12)14-10-22(11-14)8-13-7-20-23(9-13)16-5-3-2-4-15(16)18(24)25/h2-7,9,14H,8,10-11H2,1H3,(H,19,21)(H,24,25)
InChIKeyOWCMKYRIAIUTHK-UHFFFAOYSA-N
XLogP2.20
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid (CID 110097306) is 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid is Cc1cn[nH]c1C1CN(Cc2cnn(-c3ccccc3C(=O)O)c2)C1.
What is the InChIKey of 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is OWCMKYRIAIUTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-12-6-19-21-17(12)14-10-22(11-14)8-13-7-20-23(9-13)16-5-3-2-4-15(16)18(24)25/h2-7,9,14H,8,10-11H2,1H3,(H,19,21)(H,24,25).
What are the key properties of 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-methyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 110097306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).