1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C18H18F3N3O4 — CID 120523976

IUPAC1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOCCC1(C(=O)Nc2ccc(-n3ncc(C(=O)O)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3N3O4/c1-28-9-8-17(6-7-17)16(27)23-11-2-4-12(5-3-11)24-14(18(19,20)21)13(10-22-24)15(25)26/h2-5,10H,6-9H2,1H3,(H,23,27)(H,25,26)
InChIKeyJGCSDTJGMULMOV-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.34
Rot. Bonds7

About 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 120523976) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID120523976
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOCCC1(C(=O)Nc2ccc(-n3ncc(C(=O)O)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3N3O4/c1-28-9-8-17(6-7-17)16(27)23-11-2-4-12(5-3-11)24-14(18(19,20)21)13(10-22-24)15(25)26/h2-5,10H,6-9H2,1H3,(H,23,27)(H,25,26)
InChIKeyJGCSDTJGMULMOV-UHFFFAOYSA-N
XLogP3.34
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227086
1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227123
1-[4-(pyridine-4-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75429394
1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523981
1-[4-[[2-(5-methylfuran-2-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75445793
methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamate
CID 55804670
1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523969
1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227099
ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624638
1-(4-methoxyphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141265511
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 120523976) is 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COCCC1(C(=O)Nc2ccc(-n3ncc(C(=O)O)c3C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is JGCSDTJGMULMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-28-9-8-17(6-7-17)16(27)23-11-2-4-12(5-3-11)24-14(18(19,20)21)13(10-22-24)15(25)26/h2-5,10H,6-9H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 397.35 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 120523976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).