methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate

C18H19N5O3 — CID 70781917

IUPACmethyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(OC)c(-n2ccnc2-c2cc3n(n2)CCNC3)c1
InChIInChI=1S/C18H19N5O3/c1-25-16-4-3-12(18(24)26-2)9-15(16)22-7-6-20-17(22)14-10-13-11-19-5-8-23(13)21-14/h3-4,6-7,9-10,19H,5,8,11H2,1-2H3
InChIKeyKHWRHVLQZCAQAU-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.63
Rot. Bonds4

About methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate

methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate (PubChem CID 70781917) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate
PubChem CID70781917
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Namemethyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(OC)c(-n2ccnc2-c2cc3n(n2)CCNC3)c1
InChIInChI=1S/C18H19N5O3/c1-25-16-4-3-12(18(24)26-2)9-15(16)22-7-6-20-17(22)14-10-13-11-19-5-8-23(13)21-14/h3-4,6-7,9-10,19H,5,8,11H2,1-2H3
InChIKeyKHWRHVLQZCAQAU-UHFFFAOYSA-N
XLogP1.63
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate (CID 70781917) is methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate is COC(=O)c1ccc(OC)c(-n2ccnc2-c2cc3n(n2)CCNC3)c1.
What is the InChIKey of methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate?
The InChIKey is KHWRHVLQZCAQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-25-16-4-3-12(18(24)26-2)9-15(16)22-7-6-20-17(22)14-10-13-11-19-5-8-23(13)21-14/h3-4,6-7,9-10,19H,5,8,11H2,1-2H3.
What are the key properties of methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate?
methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate has a molecular weight of 353.38 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate is sourced from PubChem (CID 70781917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).