methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C13H12ClN3O3S — CID 50949798

IUPACmethyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C13H12ClN3O3S/c1-20-13(19)9-6-8-7-16(4-5-17(8)15-9)12(18)10-2-3-11(14)21-10/h2-3,6H,4-5,7H2,1H3
InChIKeyAUQHNUPNYLVWBU-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.04
Rot. Bonds2

About methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50949798) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50949798
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Namemethyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C13H12ClN3O3S/c1-20-13(19)9-6-8-7-16(4-5-17(8)15-9)12(18)10-2-3-11(14)21-10/h2-3,6H,4-5,7H2,1H3
InChIKeyAUQHNUPNYLVWBU-UHFFFAOYSA-N
XLogP2.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50949798) is methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CCN(C(=O)c1ccc(Cl)s1)C2.
What is the InChIKey of methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is AUQHNUPNYLVWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-20-13(19)9-6-8-7-16(4-5-17(8)15-9)12(18)10-2-3-11(14)21-10/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 325.78 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50949798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).