benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate

C16H16N4O2 — CID 70981716

IUPACbenzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCc3ccccc3)cn2C)cn1
InChIInChI=1S/C16H16N4O2/c1-19-10-14(18-15(19)13-8-17-20(2)9-13)16(21)22-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyRUJYBAXGJBXLLY-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.18
Rot. Bonds4

About benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate

benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate (PubChem CID 70981716) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate
PubChem CID70981716
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Namebenzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCc3ccccc3)cn2C)cn1
InChIInChI=1S/C16H16N4O2/c1-19-10-14(18-15(19)13-8-17-20(2)9-13)16(21)22-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyRUJYBAXGJBXLLY-UHFFFAOYSA-N
XLogP2.18
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate
CID 66611924
benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate
CID 156779866
benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 71846936
1-methyl-4-phenylmethoxypyrazole
CID 84661432
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55818192
(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
CID 55425804
benzyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499261
(4-pyrazol-1-ylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 40767413
ethyl 2-ethyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxylate
CID 116532896
2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;cyclopentylmethoxymethylbenzene
CID 145269176

Frequently Asked Questions

What is the IUPAC name of benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate?
The IUPAC name of benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate (CID 70981716) is benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate.
What is the SMILES notation for benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate?
The canonical SMILES for benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate is Cn1cc(-c2nc(C(=O)OCc3ccccc3)cn2C)cn1.
What is the InChIKey of benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate?
The InChIKey is RUJYBAXGJBXLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-19-10-14(18-15(19)13-8-17-20(2)9-13)16(21)22-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate?
benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate is sourced from PubChem (CID 70981716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).