2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid

C31H31FN4O3 — CID 90176423

IUPAC2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(c5ccn(C)n5)C(C)C4CC(=O)O)cc3)c(C)c2)c1
InChIInChI=1S/C31H31FN4O3/c1-19-15-23(26-17-25(39-4)11-12-27(26)32)8-7-22(19)16-21-5-9-24(10-6-21)36-29(18-30(37)38)20(2)31(34-36)28-13-14-35(3)33-28/h5-15,17,20,29H,16,18H2,1-4H3,(H,37,38)
InChIKeyXQKUCMUOFJPNSA-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.84
Rot. Bonds8

About 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90176423) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90176423
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(c5ccn(C)n5)C(C)C4CC(=O)O)cc3)c(C)c2)c1
InChIInChI=1S/C31H31FN4O3/c1-19-15-23(26-17-25(39-4)11-12-27(26)32)8-7-22(19)16-21-5-9-24(10-6-21)36-29(18-30(37)38)20(2)31(34-36)28-13-14-35(3)33-28/h5-15,17,20,29H,16,18H2,1-4H3,(H,37,38)
InChIKeyXQKUCMUOFJPNSA-UHFFFAOYSA-N
XLogP5.84
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
CID 23017362
2-[2-[4-[[4-(2-Fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-phenyl-3,4-dihydropyrazol-3-yl]acetic acid
CID 73891117
3-[4-[5-(4-Methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-phenylpyrazol-1-yl]propanoic acid
CID 4425299
3-[5-[[4-(5-Fluoro-2-methylphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
CID 134805418
3-[5-[[4-(3-Fluoro-5-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
CID 134809401
3-[5-[[4-(2-Fluoro-3-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
CID 134808800
3-[5-[[4-(2-Methylphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
CID 134806065
3-(3-methoxyphenyl)-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid
CID 2513276
3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one
CID 139216335
3-[3-[1-Benzyl-5-(4-fluorophenyl)pyrazol-3-yl]-4-methoxyphenyl]propanoic acid
CID 76322174
2-[3-[1-Benzyl-5-(4-fluorophenyl)pyrazol-3-yl]-4-methoxyphenyl]acetic acid
CID 76336644
3-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic Acid
CID 9979406

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90176423) is 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(c5ccn(C)n5)C(C)C4CC(=O)O)cc3)c(C)c2)c1.
What is the InChIKey of 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is XQKUCMUOFJPNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-19-15-23(26-17-25(39-4)11-12-27(26)32)8-7-22(19)16-21-5-9-24(10-6-21)36-29(18-30(37)38)20(2)31(34-36)28-13-14-35(3)33-28/h5-15,17,20,29H,16,18H2,1-4H3,(H,37,38).
What are the key properties of 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 526.61 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90176423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).