3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid

C16H18Cl2N2O3 — CID 57395027

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid
SMILESCC(C)Oc1cc(CCC(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H18Cl2N2O3/c1-10(2)23-15-8-13(5-6-16(21)22)20(19-15)9-11-3-4-12(17)7-14(11)18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,22)
InChIKeyFBAMKBHEKHBEID-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.04
Rot. Bonds7

About 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid

3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid (PubChem CID 57395027) has the molecular formula C16H18Cl2N2O3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid
PubChem CID57395027
Molecular FormulaC16H18Cl2N2O3
Molecular Weight357.24 g/mol
Exact Mass356.07
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid
SMILESCC(C)Oc1cc(CCC(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H18Cl2N2O3/c1-10(2)23-15-8-13(5-6-16(21)22)20(19-15)9-11-3-4-12(17)7-14(11)18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,22)
InChIKeyFBAMKBHEKHBEID-UHFFFAOYSA-N
XLogP4.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-Chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11418874
1-[[2-[(2,4-Dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257814
1-[[2-[(2,4-Dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11281276
2-[2-[3-[1-[(2,4-Dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]-3-methoxyphenyl]acetic acid
CID 11555240
3-[3-butoxy-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 16036134
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393295
N-(cyclohexylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57393296
3-[1-(2,4-dichlorobenzyl)-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393297
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(phenylsulfonyl)propanamide
CID 57395028
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(hexylsulfonyl)propanamide
CID 57396779
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide
CID 57396780
N-(benzylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57396781

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid (CID 57395027) is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid is CC(C)Oc1cc(CCC(=O)O)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid?
The InChIKey is FBAMKBHEKHBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O3/c1-10(2)23-15-8-13(5-6-16(21)22)20(19-15)9-11-3-4-12(17)7-14(11)18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,22).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid?
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid has a molecular weight of 357.24 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoic acid is sourced from PubChem (CID 57395027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).