ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate

C17H22N6O2 — CID 46980280

IUPACethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1-c1cncn1CCCn1nc(C)cc1C
InChIInChI=1S/C17H22N6O2/c1-4-25-17(24)16-14(9-19-20-16)15-10-18-11-22(15)6-5-7-23-13(3)8-12(2)21-23/h8-11H,4-7H2,1-3H3,(H,19,20)
InChIKeyCMHLSEFDWBRPSD-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.35
Rot. Bonds7

About ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate

ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate (PubChem CID 46980280) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate
PubChem CID46980280
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Nameethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1-c1cncn1CCCn1nc(C)cc1C
InChIInChI=1S/C17H22N6O2/c1-4-25-17(24)16-14(9-19-20-16)15-10-18-11-22(15)6-5-7-23-13(3)8-12(2)21-23/h8-11H,4-7H2,1-3H3,(H,19,20)
InChIKeyCMHLSEFDWBRPSD-UHFFFAOYSA-N
XLogP2.35
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate (CID 46980280) is ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1-c1cncn1CCCn1nc(C)cc1C.
What is the InChIKey of ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is CMHLSEFDWBRPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-4-25-17(24)16-14(9-19-20-16)15-10-18-11-22(15)6-5-7-23-13(3)8-12(2)21-23/h8-11H,4-7H2,1-3H3,(H,19,20).
What are the key properties of ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate?
ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 46980280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).