2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

C28H30ClN3O5 — CID 146936803

IUPAC2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)cc2)cnn1C)c1ccccc1Cl
InChIInChI=1S/C28H30ClN3O5/c1-18(21-5-3-4-6-23(21)29)37-26(35)31-25-22(16-30-32(25)2)19-7-9-20(10-8-19)27-11-13-28(14-12-27,36-17-27)15-24(33)34/h3-10,16,18H,11-15,17H2,1-2H3,(H,31,35)(H,33,34)/t18-,27?,28?/m1/s1
InChIKeyAGBSQMCDVRZWGO-QKAIUURXSA-N
MW524.02 g/mol
LogP6.11
Rot. Bonds7

About 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (PubChem CID 146936803) has the molecular formula C28H30ClN3O5 and a molecular weight of 524.02 g/mol. Its IUPAC name is 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
PubChem CID146936803
Molecular FormulaC28H30ClN3O5
Molecular Weight524.02 g/mol
Exact Mass523.19
IUPAC Name2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)cc2)cnn1C)c1ccccc1Cl
InChIInChI=1S/C28H30ClN3O5/c1-18(21-5-3-4-6-23(21)29)37-26(35)31-25-22(16-30-32(25)2)19-7-9-20(10-8-19)27-11-13-28(14-12-27,36-17-27)15-24(33)34/h3-10,16,18H,11-15,17H2,1-2H3,(H,31,35)(H,33,34)/t18-,27?,28?/m1/s1
InChIKeyAGBSQMCDVRZWGO-QKAIUURXSA-N
XLogP6.11
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[5-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]-2-fluorophenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
CID 161265455
methyl 1-[4-[2-chloro-4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylate
CID 78057898
1-(2-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
CID 141384399
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462859
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-[5-(methoxymethoxy)-6-methyl-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
CID 175909953
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 70819364
1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819224
methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (CID 146936803) is 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)cc2)cnn1C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?
The InChIKey is AGBSQMCDVRZWGO-QKAIUURXSA-N. The full InChI is InChI=1S/C28H30ClN3O5/c1-18(21-5-3-4-6-23(21)29)37-26(35)31-25-22(16-30-32(25)2)19-7-9-20(10-8-19)27-11-13-28(14-12-27,36-17-27)15-24(33)34/h3-10,16,18H,11-15,17H2,1-2H3,(H,31,35)(H,33,34)/t18-,27?,28?/m1/s1.
What are the key properties of 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?
2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid has a molecular weight of 524.02 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is sourced from PubChem (CID 146936803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).