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

C27H25N3O4 — CID 70819507

IUPAC2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C27H25N3O4/c1-18(20-6-4-3-5-7-20)34-27(33)29-26-24(17-28-30(26)2)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-25(31)32/h3-15,17-18H,16H2,1-2H3,(H,29,33)(H,31,32)/t18-/m1/s1
InChIKeyFXNTUWDUBMRIKX-GOSISDBHSA-N
MW455.51 g/mol
LogP5.69
Rot. Bonds7

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

2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid (PubChem CID 70819507) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
PubChem CID70819507
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C27H25N3O4/c1-18(20-6-4-3-5-7-20)34-27(33)29-26-24(17-28-30(26)2)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-25(31)32/h3-15,17-18H,16H2,1-2H3,(H,29,33)(H,31,32)/t18-/m1/s1
InChIKeyFXNTUWDUBMRIKX-GOSISDBHSA-N
XLogP5.69
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70856580
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
CID 88996352
2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
CID 71266530
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452
(2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid
CID 90298856
1-(2-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
CID 141384399
2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
CID 123403741
ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate
CID 70856237
2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]acetic acid
CID 90298761
4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid
CID 123185550

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid (CID 70819507) is 2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)cnn1C)c1ccccc1.
What is the InChIKey of 2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid?
The InChIKey is FXNTUWDUBMRIKX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-18(20-6-4-3-5-7-20)34-27(33)29-26-24(17-28-30(26)2)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-25(31)32/h3-15,17-18H,16H2,1-2H3,(H,29,33)(H,31,32)/t18-/m1/s1.
What are the key properties of 2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 70819507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).