2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C20H20F3N5O4 — CID 19494026

IUPAC2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)CCn1nccc1C(=O)O
InChIInChI=1S/C20H20F3N5O4/c1-12-18(25-17(29)7-9-27-16(19(30)31)6-8-24-27)13(2)28(26-12)11-32-15-5-3-4-14(10-15)20(21,22)23/h3-6,8,10H,7,9,11H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyFNSWSBQVUDJALP-UHFFFAOYSA-N
MW451.41 g/mol
LogP3.48
Rot. Bonds8

About 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19494026) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19494026
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Name2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)CCn1nccc1C(=O)O
InChIInChI=1S/C20H20F3N5O4/c1-12-18(25-17(29)7-9-27-16(19(30)31)6-8-24-27)13(2)28(26-12)11-32-15-5-3-4-14(10-15)20(21,22)23/h3-6,8,10H,7,9,11H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyFNSWSBQVUDJALP-UHFFFAOYSA-N
XLogP3.48
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

2-[2-[[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485754
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 39853954
2-[3-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492028
2-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19507208
3-(3-bromophenyl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495768
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 19475694
3-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19561838
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrazole-3-carboxylic acid
CID 19482774
3-(5-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19570036
1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid
CID 117215965
2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19493982
2-(4-chlorophenoxy)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19394025

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19494026) is 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)CCn1nccc1C(=O)O.
What is the InChIKey of 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is FNSWSBQVUDJALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-12-18(25-17(29)7-9-27-16(19(30)31)6-8-24-27)13(2)28(26-12)11-32-15-5-3-4-14(10-15)20(21,22)23/h3-6,8,10H,7,9,11H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 451.41 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19494026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).