methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate

C17H19N5O4 — CID 75450669

IUPACmethyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate
SMILESCCn1nc(C)c(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1C(=O)OC
InChIInChI=1S/C17H19N5O4/c1-4-22-15(16(24)26-3)14(10(2)20-22)19-13(23)9-21-12-8-6-5-7-11(12)18-17(21)25/h5-8H,4,9H2,1-3H3,(H,18,25)(H,19,23)
InChIKeyBLOJXPAQEPCNGW-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.28
Rot. Bonds5

About methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate

methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate (PubChem CID 75450669) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate
PubChem CID75450669
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Namemethyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate
SMILESCCn1nc(C)c(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1C(=O)OC
InChIInChI=1S/C17H19N5O4/c1-4-22-15(16(24)26-3)14(10(2)20-22)19-13(23)9-21-12-8-6-5-7-11(12)18-17(21)25/h5-8H,4,9H2,1-3H3,(H,18,25)(H,19,23)
InChIKeyBLOJXPAQEPCNGW-UHFFFAOYSA-N
XLogP1.28
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate (CID 75450669) is methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate is CCn1nc(C)c(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate?
The InChIKey is BLOJXPAQEPCNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-4-22-15(16(24)26-3)14(10(2)20-22)19-13(23)9-21-12-8-6-5-7-11(12)18-17(21)25/h5-8H,4,9H2,1-3H3,(H,18,25)(H,19,23).
What are the key properties of methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate?
methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-3-methyl-4-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]pyrazole-5-carboxylate is sourced from PubChem (CID 75450669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).