methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate

C15H13F2IN4O3 — CID 146644904

IUPACmethyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
SMILESCOC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(I)c1)CC2
InChIInChI=1S/C15H13F2IN4O3/c1-25-14(23)9-6-19-22-3-2-21(7-12(9)22)15(24)20-8-4-10(16)13(17)11(18)5-8/h4-6H,2-3,7H2,1H3,(H,20,24)
InChIKeyBUKYJAYGVYKEHU-UHFFFAOYSA-N
MW462.19 g/mol
LogP2.60
Rot. Bonds2

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

methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate (PubChem CID 146644904) has the molecular formula C15H13F2IN4O3 and a molecular weight of 462.19 g/mol. Its IUPAC name is methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
PubChem CID146644904
Molecular FormulaC15H13F2IN4O3
Molecular Weight462.19 g/mol
Exact Mass462.00
IUPAC Namemethyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
SMILESCOC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(I)c1)CC2
InChIInChI=1S/C15H13F2IN4O3/c1-25-14(23)9-6-19-22-3-2-21(7-12(9)22)15(24)20-8-4-10(16)13(17)11(18)5-8/h4-6H,2-3,7H2,1H3,(H,20,24)
InChIKeyBUKYJAYGVYKEHU-UHFFFAOYSA-N
XLogP2.60
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
The IUPAC name of methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate (CID 146644904) is methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate is COC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(I)c1)CC2.
What is the InChIKey of methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
The InChIKey is BUKYJAYGVYKEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2IN4O3/c1-25-14(23)9-6-19-22-3-2-21(7-12(9)22)15(24)20-8-4-10(16)13(17)11(18)5-8/h4-6H,2-3,7H2,1H3,(H,20,24).
What are the key properties of methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate has a molecular weight of 462.19 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-difluoro-5-iodophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate is sourced from PubChem (CID 146644904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).