2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C14H20N4O2S — CID 106038658

IUPAC2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCc1c(Cn2c(C(C)C)cnc2SCC(=O)O)cnn1C
InChIInChI=1S/C14H20N4O2S/c1-9(2)12-6-15-14(21-8-13(19)20)18(12)7-11-5-16-17(4)10(11)3/h5-6,9H,7-8H2,1-4H3,(H,19,20)
InChIKeyGNHFSJJEDXTAJU-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.27
Rot. Bonds6

About 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 106038658) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID106038658
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCc1c(Cn2c(C(C)C)cnc2SCC(=O)O)cnn1C
InChIInChI=1S/C14H20N4O2S/c1-9(2)12-6-15-14(21-8-13(19)20)18(12)7-11-5-16-17(4)10(11)3/h5-6,9H,7-8H2,1-4H3,(H,19,20)
InChIKeyGNHFSJJEDXTAJU-UHFFFAOYSA-N
XLogP2.27
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106034019
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863586
2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865339
2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106303694
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106420733
2-[1-(3-methylpentan-3-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106330569
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[1-(2-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863194
2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106389458
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 106038658) is 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is Cc1c(Cn2c(C(C)C)cnc2SCC(=O)O)cnn1C.
What is the InChIKey of 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is GNHFSJJEDXTAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-9(2)12-6-15-14(21-8-13(19)20)18(12)7-11-5-16-17(4)10(11)3/h5-6,9H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.41 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106038658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).