4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid

C21H18N4O3 — CID 177379117

IUPAC4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid
SMILESCC(C)Oc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIInChI=1S/C21H18N4O3/c1-13(2)28-17-8-7-16-10-23-25(19(16)9-17)20-12-22-11-18(24-20)14-3-5-15(6-4-14)21(26)27/h3-13H,1-2H3,(H,26,27)
InChIKeyPMSMZWVAMDIAJN-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.97
Rot. Bonds5

About 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid

4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid (PubChem CID 177379117) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid
PubChem CID177379117
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid
SMILESCC(C)Oc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIInChI=1S/C21H18N4O3/c1-13(2)28-17-8-7-16-10-23-25(19(16)9-17)20-12-22-11-18(24-20)14-3-5-15(6-4-14)21(26)27/h3-13H,1-2H3,(H,26,27)
InChIKeyPMSMZWVAMDIAJN-UHFFFAOYSA-N
XLogP3.97
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid (CID 177379117) is 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid is CC(C)Oc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1.
What is the InChIKey of 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid?
The InChIKey is PMSMZWVAMDIAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-13(2)28-17-8-7-16-10-23-25(19(16)9-17)20-12-22-11-18(24-20)14-3-5-15(6-4-14)21(26)27/h3-13H,1-2H3,(H,26,27).
What are the key properties of 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid?
4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid has a molecular weight of 374.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 177379117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).