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

C17H23ClN6O2 — CID 118741865

IUPACethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]ncc1-c1cncn1CCCn1nc(C)cc1C.Cl
InChIInChI=1S/C17H22N6O2.ClH/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);1H
InChIKeyYEAVXBBFUACXRD-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.78
Rot. Bonds7

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

ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride (PubChem CID 118741865) has the molecular formula C17H23ClN6O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride
PubChem CID118741865
Molecular FormulaC17H23ClN6O2
Molecular Weight378.86 g/mol
Exact Mass378.16
IUPAC Nameethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]ncc1-c1cncn1CCCn1nc(C)cc1C.Cl
InChIInChI=1S/C17H22N6O2.ClH/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);1H
InChIKeyYEAVXBBFUACXRD-UHFFFAOYSA-N
XLogP2.78
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.78
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;hydrochloride?
The IUPAC name of ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride (CID 118741865) is ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride is CCOC(=O)c1[nH]ncc1-c1cncn1CCCn1nc(C)cc1C.Cl.
What is the InChIKey of ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride?
The InChIKey is YEAVXBBFUACXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.ClH/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);1H.
What are the key properties of ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride?
ethyl 4-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 2.78, 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;hydrochloride is sourced from PubChem (CID 118741865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).