2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid

C21H21N3O4 — CID 71453961

IUPAC2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(CC(=O)O)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(16-6-4-3-5-7-16)28-21(27)23-20-18(13-22-24(20)2)17-10-8-15(9-11-17)12-19(25)26/h3-11,13-14H,12H2,1-2H3,(H,23,27)(H,25,26)/t14-/m1/s1
InChIKeyOSXHOBWJSTUHNO-CQSZACIVSA-N
MW379.42 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid

2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid (PubChem CID 71453961) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid
PubChem CID71453961
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(CC(=O)O)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(16-6-4-3-5-7-16)28-21(27)23-20-18(13-22-24(20)2)17-10-8-15(9-11-17)12-19(25)26/h3-11,13-14H,12H2,1-2H3,(H,23,27)(H,25,26)/t14-/m1/s1
InChIKeyOSXHOBWJSTUHNO-CQSZACIVSA-N
XLogP4.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid (CID 71453961) is 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(CC(=O)O)cc2)cnn1C)c1ccccc1.
What is the InChIKey of 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid?
The InChIKey is OSXHOBWJSTUHNO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(16-6-4-3-5-7-16)28-21(27)23-20-18(13-22-24(20)2)17-10-8-15(9-11-17)12-19(25)26/h3-11,13-14H,12H2,1-2H3,(H,23,27)(H,25,26)/t14-/m1/s1.
What are the key properties of 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid?
2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 71453961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).