ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate

C17H18N4O2 — CID 58861280

IUPACethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(C)c(-n2cc(-c3cncn3C)cn2)c1
InChIInChI=1S/C17H18N4O2/c1-4-23-17(22)13-6-5-12(2)15(7-13)21-10-14(8-19-21)16-9-18-11-20(16)3/h5-11H,4H2,1-3H3
InChIKeyMGXIKBOVCKUAKC-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.76
Rot. Bonds4

About ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate

ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate (PubChem CID 58861280) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate
PubChem CID58861280
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Nameethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(C)c(-n2cc(-c3cncn3C)cn2)c1
InChIInChI=1S/C17H18N4O2/c1-4-23-17(22)13-6-5-12(2)15(7-13)21-10-14(8-19-21)16-9-18-11-20(16)3/h5-11H,4H2,1-3H3
InChIKeyMGXIKBOVCKUAKC-UHFFFAOYSA-N
XLogP2.76
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
CID 61311701
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
CID 115555196
ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
ethyl 3-(3-methylimidazol-4-yl)-1H-pyrrole-2-carboxylate
CID 79324733
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid
CID 105405683
(5-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 130058683
ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118702
ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
CID 82804968
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate (CID 58861280) is ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(C)c(-n2cc(-c3cncn3C)cn2)c1.
What is the InChIKey of ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate?
The InChIKey is MGXIKBOVCKUAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-4-23-17(22)13-6-5-12(2)15(7-13)21-10-14(8-19-21)16-9-18-11-20(16)3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate?
ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate has a molecular weight of 310.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 58861280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).