2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid

C22H20FN5O3 — CID 67092066

IUPAC2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(Cn2cc(-c3cc(Cc4ccc(F)cc4)n(CC(=O)O)n3)nn2)cc1
InChIInChI=1S/C22H20FN5O3/c1-31-19-8-4-16(5-9-19)12-27-13-21(24-26-27)20-11-18(28(25-20)14-22(29)30)10-15-2-6-17(23)7-3-15/h2-9,11,13H,10,12,14H2,1H3,(H,29,30)
InChIKeyTVUXFROQQDSKRK-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.01
Rot. Bonds8

About 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid

2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid (PubChem CID 67092066) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid
PubChem CID67092066
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(Cn2cc(-c3cc(Cc4ccc(F)cc4)n(CC(=O)O)n3)nn2)cc1
InChIInChI=1S/C22H20FN5O3/c1-31-19-8-4-16(5-9-19)12-27-13-21(24-26-27)20-11-18(28(25-20)14-22(29)30)10-15-2-6-17(23)7-3-15/h2-9,11,13H,10,12,14H2,1H3,(H,29,30)
InChIKeyTVUXFROQQDSKRK-UHFFFAOYSA-N
XLogP3.01
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid (CID 67092066) is 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid is COc1ccc(Cn2cc(-c3cc(Cc4ccc(F)cc4)n(CC(=O)O)n3)nn2)cc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid?
The InChIKey is TVUXFROQQDSKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-31-19-8-4-16(5-9-19)12-27-13-21(24-26-27)20-11-18(28(25-20)14-22(29)30)10-15-2-6-17(23)7-3-15/h2-9,11,13H,10,12,14H2,1H3,(H,29,30).
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid?
2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid has a molecular weight of 421.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 67092066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).