2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C25H29N3O3 — CID 58071663

IUPAC2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1ccccc1C(=O)Nc1ccc(Cn2nc(CC)c(CC(=O)O)c2CC)cc1
InChIInChI=1S/C25H29N3O3/c1-4-18-9-7-8-10-20(18)25(31)26-19-13-11-17(12-14-19)16-28-23(6-3)21(15-24(29)30)22(5-2)27-28/h7-14H,4-6,15-16H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyXFTVWAISMGQEGK-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.50
Rot. Bonds9

About 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071663) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071663
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1ccccc1C(=O)Nc1ccc(Cn2nc(CC)c(CC(=O)O)c2CC)cc1
InChIInChI=1S/C25H29N3O3/c1-4-18-9-7-8-10-20(18)25(31)26-19-13-11-17(12-14-19)16-28-23(6-3)21(15-24(29)30)22(5-2)27-28/h7-14H,4-6,15-16H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyXFTVWAISMGQEGK-UHFFFAOYSA-N
XLogP4.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071663) is 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1ccccc1C(=O)Nc1ccc(Cn2nc(CC)c(CC(=O)O)c2CC)cc1.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is XFTVWAISMGQEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-18-9-7-8-10-20(18)25(31)26-19-13-11-17(12-14-19)16-28-23(6-3)21(15-24(29)30)22(5-2)27-28/h7-14H,4-6,15-16H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 419.53 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).