2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid

C23H26N2O4 — CID 129254344

IUPAC2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid
SMILESCc1ccc(N2N=C(CCCc3ccc(OCC(=O)O)cc3)C(C)(C)C2=O)cc1
InChIInChI=1S/C23H26N2O4/c1-16-7-11-18(12-8-16)25-22(28)23(2,3)20(24-25)6-4-5-17-9-13-19(14-10-17)29-15-21(26)27/h7-14H,4-6,15H2,1-3H3,(H,26,27)
InChIKeyNKGQHYPPROQQQA-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid

2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid (PubChem CID 129254344) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid
PubChem CID129254344
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid
SMILESCc1ccc(N2N=C(CCCc3ccc(OCC(=O)O)cc3)C(C)(C)C2=O)cc1
InChIInChI=1S/C23H26N2O4/c1-16-7-11-18(12-8-16)25-22(28)23(2,3)20(24-25)6-4-5-17-9-13-19(14-10-17)29-15-21(26)27/h7-14H,4-6,15H2,1-3H3,(H,26,27)
InChIKeyNKGQHYPPROQQQA-UHFFFAOYSA-N
XLogP4.21
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
2-(4-octylphenoxy)acetic acid
CID 27145
1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966340
1-[4-[3-[methyl(diphenyl)silyl]oxypropyl]phenoxy]-3-(4-methylphenoxy)propan-2-one
CID 20820592
2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid
CID 79874923
2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid
CID 4058495
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
2-[4-(3,5-dimethylphenyl)phenoxy]acetic acid
CID 66680223
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine
CID 170598336
lithium;methanidylbenzene;2-(4-methylphenoxy)acetic acid
CID 161400826
1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid (CID 129254344) is 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid is Cc1ccc(N2N=C(CCCc3ccc(OCC(=O)O)cc3)C(C)(C)C2=O)cc1.
What is the InChIKey of 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid?
The InChIKey is NKGQHYPPROQQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-7-11-18(12-8-16)25-22(28)23(2,3)20(24-25)6-4-5-17-9-13-19(14-10-17)29-15-21(26)27/h7-14H,4-6,15H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid?
2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid has a molecular weight of 394.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid is sourced from PubChem (CID 129254344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).