2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid

C16H18N2O5 — CID 21106837

IUPAC2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(-c2ccnn2CC(=O)O)cc1OC1CCCO1
InChIInChI=1S/C16H18N2O5/c1-21-13-5-4-11(9-14(13)23-16-3-2-8-22-16)12-6-7-17-18(12)10-15(19)20/h4-7,9,16H,2-3,8,10H2,1H3,(H,19,20)
InChIKeyNUBDYPMHWZQYEH-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.16
Rot. Bonds6

About 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid

2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid (PubChem CID 21106837) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid
PubChem CID21106837
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(-c2ccnn2CC(=O)O)cc1OC1CCCO1
InChIInChI=1S/C16H18N2O5/c1-21-13-5-4-11(9-14(13)23-16-3-2-8-22-16)12-6-7-17-18(12)10-15(19)20/h4-7,9,16H,2-3,8,10H2,1H3,(H,19,20)
InChIKeyNUBDYPMHWZQYEH-UHFFFAOYSA-N
XLogP2.16
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid (CID 21106837) is 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid is COc1ccc(-c2ccnn2CC(=O)O)cc1OC1CCCO1.
What is the InChIKey of 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid?
The InChIKey is NUBDYPMHWZQYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-21-13-5-4-11(9-14(13)23-16-3-2-8-22-16)12-6-7-17-18(12)10-15(19)20/h4-7,9,16H,2-3,8,10H2,1H3,(H,19,20).
What are the key properties of 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid?
2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid has a molecular weight of 318.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 21106837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).