ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate

C16H19ClN6O2 — CID 46980281

IUPACethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1-c1cncn1CCn1nc(C)c(Cl)c1C
InChIInChI=1S/C16H19ClN6O2/c1-4-25-16(24)15-12(7-19-20-15)13-8-18-9-22(13)5-6-23-11(3)14(17)10(2)21-23/h7-9H,4-6H2,1-3H3,(H,19,20)
InChIKeyFOABBDODCDKLQQ-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.62
Rot. Bonds6

About ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate

ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate (PubChem CID 46980281) has the molecular formula C16H19ClN6O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate
PubChem CID46980281
Molecular FormulaC16H19ClN6O2
Molecular Weight362.82 g/mol
Exact Mass362.13
IUPAC Nameethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1-c1cncn1CCn1nc(C)c(Cl)c1C
InChIInChI=1S/C16H19ClN6O2/c1-4-25-16(24)15-12(7-19-20-15)13-8-18-9-22(13)5-6-23-11(3)14(17)10(2)21-23/h7-9H,4-6H2,1-3H3,(H,19,20)
InChIKeyFOABBDODCDKLQQ-UHFFFAOYSA-N
XLogP2.62
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate (CID 46980281) is ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1-c1cncn1CCn1nc(C)c(Cl)c1C.
What is the InChIKey of ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is FOABBDODCDKLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O2/c1-4-25-16(24)15-12(7-19-20-15)13-8-18-9-22(13)5-6-23-11(3)14(17)10(2)21-23/h7-9H,4-6H2,1-3H3,(H,19,20).
What are the key properties of ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate?
ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 362.82 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 46980281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).