2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid

C23H25N3O5S — CID 67607161

IUPAC2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H25N3O5S/c1-17-20(15-22(27)28)23(18-7-3-2-4-8-18)24-26(17)16-19-9-5-6-10-21(19)32(29,30)25-11-13-31-14-12-25/h2-10H,11-16H2,1H3,(H,27,28)
InChIKeyNAFLVUYNUAWSOI-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.55
Rot. Bonds7

About 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid

2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 67607161) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
PubChem CID67607161
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H25N3O5S/c1-17-20(15-22(27)28)23(18-7-3-2-4-8-18)24-26(17)16-19-9-5-6-10-21(19)32(29,30)25-11-13-31-14-12-25/h2-10H,11-16H2,1H3,(H,27,28)
InChIKeyNAFLVUYNUAWSOI-UHFFFAOYSA-N
XLogP2.55
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid (CID 67607161) is 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is NAFLVUYNUAWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-17-20(15-22(27)28)23(18-7-3-2-4-8-18)24-26(17)16-19-9-5-6-10-21(19)32(29,30)25-11-13-31-14-12-25/h2-10H,11-16H2,1H3,(H,27,28).
What are the key properties of 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid?
2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 455.54 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67607161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).