1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid

C10H9F3N4O2 — CID 116630237

IUPAC1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H9F3N4O2/c1-16-7(6(4-14-16)9(18)19)5-17-3-2-8(15-17)10(11,12)13/h2-4H,5H2,1H3,(H,18,19)
InChIKeyZLHMXSOTFTUHBX-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.38
Rot. Bonds3

About 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 116630237) has the molecular formula C10H9F3N4O2 and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID116630237
Molecular FormulaC10H9F3N4O2
Molecular Weight274.20 g/mol
Exact Mass274.07
IUPAC Name1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H9F3N4O2/c1-16-7(6(4-14-16)9(18)19)5-17-3-2-8(15-17)10(11,12)13/h2-4H,5H2,1H3,(H,18,19)
InChIKeyZLHMXSOTFTUHBX-UHFFFAOYSA-N
XLogP1.38
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 107119607
1-methyl-5-[(4-methylpyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630240
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 19576809
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377869
5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630404
3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640899
1-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630146
4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 43670361
1-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 104891476
2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2809216

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid (CID 116630237) is 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is ZLHMXSOTFTUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2/c1-16-7(6(4-14-16)9(18)19)5-17-3-2-8(15-17)10(11,12)13/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 274.20 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116630237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).