methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C23H30N4O4S — CID 46279196

IUPACmethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(CCc1cccs1)C2=O
InChIInChI=1S/C23H30N4O4S/c1-23(22(30)24-16-8-5-3-4-6-9-16)15-27-19(14-18(25-27)21(29)31-2)20(28)26(23)12-11-17-10-7-13-32-17/h7,10,13-14,16H,3-6,8-9,11-12,15H2,1-2H3,(H,24,30)
InChIKeyQDRFLZJJEHXQDF-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.03
Rot. Bonds6

About methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279196) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279196
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Namemethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(CCc1cccs1)C2=O
InChIInChI=1S/C23H30N4O4S/c1-23(22(30)24-16-8-5-3-4-6-9-16)15-27-19(14-18(25-27)21(29)31-2)20(28)26(23)12-11-17-10-7-13-32-17/h7,10,13-14,16H,3-6,8-9,11-12,15H2,1-2H3,(H,24,30)
InChIKeyQDRFLZJJEHXQDF-UHFFFAOYSA-N
XLogP3.03
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279196) is methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(CCc1cccs1)C2=O.
What is the InChIKey of methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is QDRFLZJJEHXQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-23(22(30)24-16-8-5-3-4-6-9-16)15-27-19(14-18(25-27)21(29)31-2)20(28)26(23)12-11-17-10-7-13-32-17/h7,10,13-14,16H,3-6,8-9,11-12,15H2,1-2H3,(H,24,30).
What are the key properties of methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).