3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C25H30F2N2O3 — CID 70901165

IUPAC3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCCCc1ccc(N2N=C(C)CC2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C25H30F2N2O3/c1-4-5-6-18-7-9-20(10-8-18)29-21(12-17(3)28-29)15-32-24-22(26)13-19(14-23(24)27)11-16(2)25(30)31/h7-10,13-14,16,21H,4-6,11-12,15H2,1-3H3,(H,30,31)
InChIKeyNPADAAKDDUYHPP-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.60
Rot. Bonds10

About 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 70901165) has the molecular formula C25H30F2N2O3 and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID70901165
Molecular FormulaC25H30F2N2O3
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCCCc1ccc(N2N=C(C)CC2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C25H30F2N2O3/c1-4-5-6-18-7-9-20(10-8-18)29-21(12-17(3)28-29)15-32-24-22(26)13-19(14-23(24)27)11-16(2)25(30)31/h7-10,13-14,16,21H,4-6,11-12,15H2,1-3H3,(H,30,31)
InChIKeyNPADAAKDDUYHPP-UHFFFAOYSA-N
XLogP5.60
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90150977
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151205
2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151428
2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151527
2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151652
4-[5-Tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164615472
4-[5-Tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164616114
4-[5-Tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164619153
4-[5-Tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164625025
2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151568
US10336684, Example 26
CID 132114917
US10336684, Example 24
CID 132114968

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 70901165) is 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CCCCc1ccc(N2N=C(C)CC2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1.
What is the InChIKey of 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is NPADAAKDDUYHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O3/c1-4-5-6-18-7-9-20(10-8-18)29-21(12-17(3)28-29)15-32-24-22(26)13-19(14-23(24)27)11-16(2)25(30)31/h7-10,13-14,16,21H,4-6,11-12,15H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 444.52 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-butylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).