1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C33H25F3N4O4 — CID 68870442

IUPAC1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(C#N)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C33H25F3N4O4/c1-2-16-43-29-17-23(22-12-10-21(18-37)11-13-22)14-15-24(29)20-44-28-8-4-3-6-25(28)27-7-5-9-30(39-27)40-31(33(34,35)36)26(19-38-40)32(41)42/h3-15,17,19H,2,16,20H2,1H3,(H,41,42)
InChIKeyKVQQBRCRZKBEST-UHFFFAOYSA-N
MW598.58 g/mol
LogP7.56
Rot. Bonds10

About 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68870442) has the molecular formula C33H25F3N4O4 and a molecular weight of 598.58 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68870442
Molecular FormulaC33H25F3N4O4
Molecular Weight598.58 g/mol
Exact Mass598.18
IUPAC Name1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(C#N)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C33H25F3N4O4/c1-2-16-43-29-17-23(22-12-10-21(18-37)11-13-22)14-15-24(29)20-44-28-8-4-3-6-25(28)27-7-5-9-30(39-27)40-31(33(34,35)36)26(19-38-40)32(41)42/h3-15,17,19H,2,16,20H2,1H3,(H,41,42)
InChIKeyKVQQBRCRZKBEST-UHFFFAOYSA-N
XLogP7.56
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68870442) is 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCCOc1cc(-c2ccc(C#N)cc2)ccc1COc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KVQQBRCRZKBEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N4O4/c1-2-16-43-29-17-23(22-12-10-21(18-37)11-13-22)14-15-24(29)20-44-28-8-4-3-6-25(28)27-7-5-9-30(39-27)40-31(33(34,35)36)26(19-38-40)32(41)42/h3-15,17,19H,2,16,20H2,1H3,(H,41,42).
What are the key properties of 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 598.58 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-cyanophenyl)-2-propoxyphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68870442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).