butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C12H17F2N3O2 — CID 175826175

IUPACbutyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCCCOC(=O)N1CCn2ncc(C(F)F)c2C1
InChIInChI=1S/C12H17F2N3O2/c1-2-3-6-19-12(18)16-4-5-17-10(8-16)9(7-15-17)11(13)14/h7,11H,2-6,8H2,1H3
InChIKeyUJZZPGSIWLCILC-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.57
Rot. Bonds4

About butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 175826175) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebutyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID175826175
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Namebutyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCCCOC(=O)N1CCn2ncc(C(F)F)c2C1
InChIInChI=1S/C12H17F2N3O2/c1-2-3-6-19-12(18)16-4-5-17-10(8-16)9(7-15-17)11(13)14/h7,11H,2-6,8H2,1H3
InChIKeyUJZZPGSIWLCILC-UHFFFAOYSA-N
XLogP2.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 175826175) is butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CCCCOC(=O)N1CCn2ncc(C(F)F)c2C1.
What is the InChIKey of butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is UJZZPGSIWLCILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-2-3-6-19-12(18)16-4-5-17-10(8-16)9(7-15-17)11(13)14/h7,11H,2-6,8H2,1H3.
What are the key properties of butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 175826175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).