4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid

C17H24N6O2 — CID 171321587

IUPAC4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid
SMILESCCCn1nc(C)c(-n2ccnc2-c2cnc(C)n2C)c1C.O=CO
InChIInChI=1S/C16H22N6.CH2O2/c1-6-8-22-12(3)15(11(2)19-22)21-9-7-17-16(21)14-10-18-13(4)20(14)5;2-1-3/h7,9-10H,6,8H2,1-5H3;1H,(H,2,3)
InChIKeyCTJKJNFBOCWXAJ-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.51
Rot. Bonds4

About 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid

4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid (PubChem CID 171321587) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid.

Molecular Properties

Compound Name4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid
PubChem CID171321587
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid
SMILESCCCn1nc(C)c(-n2ccnc2-c2cnc(C)n2C)c1C.O=CO
InChIInChI=1S/C16H22N6.CH2O2/c1-6-8-22-12(3)15(11(2)19-22)21-9-7-17-16(21)14-10-18-13(4)20(14)5;2-1-3/h7,9-10H,6,8H2,1-5H3;1H,(H,2,3)
InChIKeyCTJKJNFBOCWXAJ-UHFFFAOYSA-N
XLogP2.51
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid?
The IUPAC name of 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid (CID 171321587) is 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid.
What is the SMILES notation for 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid?
The canonical SMILES for 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid is CCCn1nc(C)c(-n2ccnc2-c2cnc(C)n2C)c1C.O=CO.
What is the InChIKey of 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid?
The InChIKey is CTJKJNFBOCWXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6.CH2O2/c1-6-8-22-12(3)15(11(2)19-22)21-9-7-17-16(21)14-10-18-13(4)20(14)5;2-1-3/h7,9-10H,6,8H2,1-5H3;1H,(H,2,3).
What are the key properties of 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid?
4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid has a molecular weight of 344.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-3,5-dimethyl-1-propylpyrazole;formic acid is sourced from PubChem (CID 171321587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).