2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid

C27H25N3O4 — CID 71266530

IUPAC2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
SMILESCc1cnn(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C27H25N3O4/c1-18-17-28-30(26(18)29-27(33)34-19(2)21-6-4-3-5-7-21)24-14-12-23(13-15-24)22-10-8-20(9-11-22)16-25(31)32/h3-15,17,19H,16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyQBBNWLYMCROALO-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.78
Rot. Bonds7

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

2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid (PubChem CID 71266530) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
PubChem CID71266530
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
SMILESCc1cnn(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C27H25N3O4/c1-18-17-28-30(26(18)29-27(33)34-19(2)21-6-4-3-5-7-21)24-14-12-23(13-15-24)22-10-8-20(9-11-22)16-25(31)32/h3-15,17,19H,16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyQBBNWLYMCROALO-UHFFFAOYSA-N
XLogP5.78
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 ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
1-phenylethyl N-[1-[6-(4-cyclopropylphenyl)-3-pyridinyl]-4-methylpyrazol-5-yl]carbamate
CID 141415889
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate
CID 118060316
[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate
CID 175138586
2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid
CID 71266188
2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid
CID 89452339
2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid
CID 71265581
1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 90427469
[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-cyanophenyl)-4-methylpyrazol-5-yl]carbamate
CID 90428534
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid
CID 123354794

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid (CID 71266530) is 2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid is Cc1cnn(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid?
The InChIKey is QBBNWLYMCROALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-18-17-28-30(26(18)29-27(33)34-19(2)21-6-4-3-5-7-21)24-14-12-23(13-15-24)22-10-8-20(9-11-22)16-25(31)32/h3-15,17,19H,16H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 71266530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).