3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid

C20H21F2N3O3 — CID 70901267

IUPAC3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccccn2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C20H21F2N3O3/c1-12(20(26)27)7-14-9-16(21)19(17(22)10-14)28-11-15-8-13(2)24-25(15)18-5-3-4-6-23-18/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H,26,27)
InChIKeyKMPVTEWPKAFUMJ-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.66
Rot. Bonds7

About 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid

3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 70901267) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid
PubChem CID70901267
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Name3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccccn2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C20H21F2N3O3/c1-12(20(26)27)7-14-9-16(21)19(17(22)10-14)28-11-15-8-13(2)24-25(15)18-5-3-4-6-23-18/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H,26,27)
InChIKeyKMPVTEWPKAFUMJ-UHFFFAOYSA-N
XLogP3.66
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid (CID 70901267) is 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid is CC1=NN(c2ccccn2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1.
What is the InChIKey of 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is KMPVTEWPKAFUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-12(20(26)27)7-14-9-16(21)19(17(22)10-14)28-11-15-8-13(2)24-25(15)18-5-3-4-6-23-18/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H,26,27).
What are the key properties of 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid?
3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 389.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(5-methyl-2-pyridin-2-yl-3,4-dihydropyrazol-3-yl)methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).