4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid

C21H20FN3O3 — CID 71093668

IUPAC4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccccc2)c(-c2ccc([C@H]3CNCCO3)cc2F)c1C(=O)O
InChIInChI=1S/C21H20FN3O3/c1-25-20(21(26)27)18(19(24-25)13-5-3-2-4-6-13)15-8-7-14(11-16(15)22)17-12-23-9-10-28-17/h2-8,11,17,23H,9-10,12H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyFALDCTFIMOFXIX-QGZVFWFLSA-N
MW381.41 g/mol
LogP3.25
Rot. Bonds4

About 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid

4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid (PubChem CID 71093668) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid
PubChem CID71093668
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccccc2)c(-c2ccc([C@H]3CNCCO3)cc2F)c1C(=O)O
InChIInChI=1S/C21H20FN3O3/c1-25-20(21(26)27)18(19(24-25)13-5-3-2-4-6-13)15-8-7-14(11-16(15)22)17-12-23-9-10-28-17/h2-8,11,17,23H,9-10,12H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyFALDCTFIMOFXIX-QGZVFWFLSA-N
XLogP3.25
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid (CID 71093668) is 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid is Cn1nc(-c2ccccc2)c(-c2ccc([C@H]3CNCCO3)cc2F)c1C(=O)O.
What is the InChIKey of 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is FALDCTFIMOFXIX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-25-20(21(26)27)18(19(24-25)13-5-3-2-4-6-13)15-8-7-14(11-16(15)22)17-12-23-9-10-28-17/h2-8,11,17,23H,9-10,12H2,1H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid?
4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 71093668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).