2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid

C24H17ClF3N3O4 — CID 10118010

IUPAC2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(CNC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)ccc2c1
InChIInChI=1S/C24H17ClF3N3O4/c25-17-4-6-18(7-5-17)31-22(24(26,27)28)20(12-30-31)23(34)29-11-14-1-2-16-10-19(35-13-21(32)33)8-3-15(16)9-14/h1-10,12H,11,13H2,(H,29,34)(H,32,33)
InChIKeyBMNCFLJKRNQQCC-UHFFFAOYSA-N
MW503.86 g/mol
LogP5.09
Rot. Bonds7

About 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid

2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid (PubChem CID 10118010) has the molecular formula C24H17ClF3N3O4 and a molecular weight of 503.86 g/mol. Its IUPAC name is 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
PubChem CID10118010
Molecular FormulaC24H17ClF3N3O4
Molecular Weight503.86 g/mol
Exact Mass503.09
IUPAC Name2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(CNC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)ccc2c1
InChIInChI=1S/C24H17ClF3N3O4/c25-17-4-6-18(7-5-17)31-22(24(26,27)28)20(12-30-31)23(34)29-11-14-1-2-16-10-19(35-13-21(32)33)8-3-15(16)9-14/h1-10,12H,11,13H2,(H,29,34)(H,32,33)
InChIKeyBMNCFLJKRNQQCC-UHFFFAOYSA-N
XLogP5.09
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid with MolForge

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Related Compounds

1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
N-[(6-methoxynaphthalen-2-yl)methyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46552744
1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86946548
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46597950
1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 87043507
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
2-[4-[4-[(3-amino-5-chlorophenyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]acetic acid
CID 155047374
1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46475869
1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52681875
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250293

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid (CID 10118010) is 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid is O=C(O)COc1ccc2cc(CNC(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)ccc2c1.
What is the InChIKey of 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid?
The InChIKey is BMNCFLJKRNQQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4/c25-17-4-6-18(7-5-17)31-22(24(26,27)28)20(12-30-31)23(34)29-11-14-1-2-16-10-19(35-13-21(32)33)8-3-15(16)9-14/h1-10,12H,11,13H2,(H,29,34)(H,32,33).
What are the key properties of 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid?
2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid has a molecular weight of 503.86 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 10118010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).