1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid

C19H15Cl2FN2O3 — CID 11281276

IUPAC1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN2O3/c1-11-6-17(19(25)26)23-24(11)9-13-7-15(22)4-5-18(13)27-10-12-2-3-14(20)8-16(12)21/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyQRFDDPNDFABLRQ-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.96
Rot. Bonds6

About 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid

1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11281276) has the molecular formula C19H15Cl2FN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11281276
Molecular FormulaC19H15Cl2FN2O3
Molecular Weight409.24 g/mol
Exact Mass408.04
IUPAC Name1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN2O3/c1-11-6-17(19(25)26)23-24(11)9-13-7-15(22)4-5-18(13)27-10-12-2-3-14(20)8-16(12)21/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyQRFDDPNDFABLRQ-UHFFFAOYSA-N
XLogP4.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 11281276) is 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is QRFDDPNDFABLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2O3/c1-11-6-17(19(25)26)23-24(11)9-13-7-15(22)4-5-18(13)27-10-12-2-3-14(20)8-16(12)21/h2-8H,9-10H2,1H3,(H,25,26).
What are the key properties of 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 409.24 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,4-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11281276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).