5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid

C14H15F2N3O3S — CID 122111040

IUPAC5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C14H15F2N3O3S/c1-7-10(8(2)19(18-7)14(15)16)5-12(20)17-6-9-3-4-11(23-9)13(21)22/h3-4,14H,5-6H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyKKSBJOYVVSTADA-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.51
Rot. Bonds6

About 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122111040) has the molecular formula C14H15F2N3O3S and a molecular weight of 343.36 g/mol. Its IUPAC name is 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122111040
Molecular FormulaC14H15F2N3O3S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C14H15F2N3O3S/c1-7-10(8(2)19(18-7)14(15)16)5-12(20)17-6-9-3-4-11(23-9)13(21)22/h3-4,14H,5-6H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyKKSBJOYVVSTADA-UHFFFAOYSA-N
XLogP2.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 22288386
5-[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 22288387
5-[1-Propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 22288402
5-[2-Propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 22288410
5-[1-(2-Phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 58657302
5-[[5-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid
CID 58955896
3-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
CID 67557176
5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine
CID 122698830
5-[1-Propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 153916139
5-[1-(1-Phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 159085937
5-[1-(2-Phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 174477363
4,5-dimethyl-N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thiophene-2-carboxamide
CID 19585591

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid (CID 122111040) is 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid is Cc1nn(C(F)F)c(C)c1CC(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is KKSBJOYVVSTADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3S/c1-7-10(8(2)19(18-7)14(15)16)5-12(20)17-6-9-3-4-11(23-9)13(21)22/h3-4,14H,5-6H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122111040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).