5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid

C13H13F4N5O3 — CID 29097243

IUPAC5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)NCCn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C13H13F4N5O3/c1-21-9(6(5-19-21)13(24)25)12(23)18-2-3-22-8(11(16)17)4-7(20-22)10(14)15/h4-5,10-11H,2-3H2,1H3,(H,18,23)(H,24,25)
InChIKeyUKZXXJMIDXWRHJ-UHFFFAOYSA-N
MW363.27 g/mol
LogP1.62
Rot. Bonds7

About 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 29097243) has the molecular formula C13H13F4N5O3 and a molecular weight of 363.27 g/mol. Its IUPAC name is 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID29097243
Molecular FormulaC13H13F4N5O3
Molecular Weight363.27 g/mol
Exact Mass363.10
IUPAC Name5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)NCCn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C13H13F4N5O3/c1-21-9(6(5-19-21)13(24)25)12(23)18-2-3-22-8(11(16)17)4-7(20-22)10(14)15/h4-5,10-11H,2-3H2,1H3,(H,18,23)(H,24,25)
InChIKeyUKZXXJMIDXWRHJ-UHFFFAOYSA-N
XLogP1.62
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496057
5-(ethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623680
5,7-bis(difluoromethyl)-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19396277
5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 44823925
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
CID 29095638
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
5-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496063
5-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494328
1-methyl-5-(6-methylheptan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
CID 44823900
5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 44823930
5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623698
1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 29095731

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 29097243) is 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)NCCn1nc(C(F)F)cc1C(F)F.
What is the InChIKey of 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is UKZXXJMIDXWRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N5O3/c1-21-9(6(5-19-21)13(24)25)12(23)18-2-3-22-8(11(16)17)4-7(20-22)10(14)15/h4-5,10-11H,2-3H2,1H3,(H,18,23)(H,24,25).
What are the key properties of 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 363.27 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 29097243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).