5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid

C21H18FN5O3 — CID 138692443

IUPAC5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)cc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1
InChIInChI=1S/C21H18FN5O3/c1-13-3-2-4-20(24-13)27-19(10-18(25-27)21(29)30)14-5-6-17(22)16(9-14)15-11-23-26(12-15)7-8-28/h2-6,9-12,28H,7-8H2,1H3,(H,29,30)
InChIKeyOQUFCPVIDGMXPH-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.94
Rot. Bonds6

About 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid

5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid (PubChem CID 138692443) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid
PubChem CID138692443
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)cc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1
InChIInChI=1S/C21H18FN5O3/c1-13-3-2-4-20(24-13)27-19(10-18(25-27)21(29)30)14-5-6-17(22)16(9-14)15-11-23-26(12-15)7-8-28/h2-6,9-12,28H,7-8H2,1H3,(H,29,30)
InChIKeyOQUFCPVIDGMXPH-UHFFFAOYSA-N
XLogP2.94
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid (CID 138692443) is 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid is Cc1cccc(-n2nc(C(=O)O)cc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1.
What is the InChIKey of 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid?
The InChIKey is OQUFCPVIDGMXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-13-3-2-4-20(24-13)27-19(10-18(25-27)21(29)30)14-5-6-17(22)16(9-14)15-11-23-26(12-15)7-8-28/h2-6,9-12,28H,7-8H2,1H3,(H,29,30).
What are the key properties of 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid?
5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid has a molecular weight of 407.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 138692443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).