methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate

C10H12ClN3O3 — CID 166407985

IUPACmethyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
SMILESCOC(=O)c1cnn2c1CN(C(=O)CCl)CC2
InChIInChI=1S/C10H12ClN3O3/c1-17-10(16)7-5-12-14-3-2-13(6-8(7)14)9(15)4-11/h5H,2-4,6H2,1H3
InChIKeyUOWKCXRVZHGTBW-UHFFFAOYSA-N
MW257.68 g/mol
LogP0.25
Rot. Bonds2

About methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate

methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate (PubChem CID 166407985) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
PubChem CID166407985
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Namemethyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
SMILESCOC(=O)c1cnn2c1CN(C(=O)CCl)CC2
InChIInChI=1S/C10H12ClN3O3/c1-17-10(16)7-5-12-14-3-2-13(6-8(7)14)9(15)4-11/h5H,2-4,6H2,1H3
InChIKeyUOWKCXRVZHGTBW-UHFFFAOYSA-N
XLogP0.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
The IUPAC name of methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate (CID 166407985) is methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate is COC(=O)c1cnn2c1CN(C(=O)CCl)CC2.
What is the InChIKey of methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
The InChIKey is UOWKCXRVZHGTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-17-10(16)7-5-12-14-3-2-13(6-8(7)14)9(15)4-11/h5H,2-4,6H2,1H3.
What are the key properties of methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate has a molecular weight of 257.68 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate is sourced from PubChem (CID 166407985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).