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

C21H21ClF2N2O3 — CID 70901270

IUPAC4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
SMILESCC1=NN(c2ccc(Cl)cc2)C(COc2c(F)cc(CCCC(=O)O)cc2F)C1
InChIInChI=1S/C21H21ClF2N2O3/c1-13-9-17(26(25-13)16-7-5-15(22)6-8-16)12-29-21-18(23)10-14(11-19(21)24)3-2-4-20(27)28/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,27,28)
InChIKeyWSMKYZSNGROVCK-UHFFFAOYSA-N
MW422.86 g/mol
LogP5.06
Rot. Bonds8

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

4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid (PubChem CID 70901270) has the molecular formula C21H21ClF2N2O3 and a molecular weight of 422.86 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
PubChem CID70901270
Molecular FormulaC21H21ClF2N2O3
Molecular Weight422.86 g/mol
Exact Mass422.12
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
SMILESCC1=NN(c2ccc(Cl)cc2)C(COc2c(F)cc(CCCC(=O)O)cc2F)C1
InChIInChI=1S/C21H21ClF2N2O3/c1-13-9-17(26(25-13)16-7-5-15(22)6-8-16)12-29-21-18(23)10-14(11-19(21)24)3-2-4-20(27)28/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,27,28)
InChIKeyWSMKYZSNGROVCK-UHFFFAOYSA-N
XLogP5.06
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.86
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid (CID 70901270) is 4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid is CC1=NN(c2ccc(Cl)cc2)C(COc2c(F)cc(CCCC(=O)O)cc2F)C1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid?
The InChIKey is WSMKYZSNGROVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3/c1-13-9-17(26(25-13)16-7-5-15(22)6-8-16)12-29-21-18(23)10-14(11-19(21)24)3-2-4-20(27)28/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,27,28).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid?
4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid has a molecular weight of 422.86 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid is sourced from PubChem (CID 70901270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).