1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea

C13H16F2N6O2 — CID 138026008

IUPAC1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea
SMILESCN1CCn2nc(NC(=O)NCc3cc(C(F)F)on3)cc2C1
InChIInChI=1S/C13H16F2N6O2/c1-20-2-3-21-9(7-20)5-11(18-21)17-13(22)16-6-8-4-10(12(14)15)23-19-8/h4-5,12H,2-3,6-7H2,1H3,(H2,16,17,18,22)
InChIKeyROJOVQWMJIQQFA-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.58
Rot. Bonds4

About 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea

1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea (PubChem CID 138026008) has the molecular formula C13H16F2N6O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea
PubChem CID138026008
Molecular FormulaC13H16F2N6O2
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea
SMILESCN1CCn2nc(NC(=O)NCc3cc(C(F)F)on3)cc2C1
InChIInChI=1S/C13H16F2N6O2/c1-20-2-3-21-9(7-20)5-11(18-21)17-13(22)16-6-8-4-10(12(14)15)23-19-8/h4-5,12H,2-3,6-7H2,1H3,(H2,16,17,18,22)
InChIKeyROJOVQWMJIQQFA-UHFFFAOYSA-N
XLogP1.58
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea?
The IUPAC name of 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea (CID 138026008) is 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea.
What is the SMILES notation for 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea?
The canonical SMILES for 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea is CN1CCn2nc(NC(=O)NCc3cc(C(F)F)on3)cc2C1.
What is the InChIKey of 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea?
The InChIKey is ROJOVQWMJIQQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N6O2/c1-20-2-3-21-9(7-20)5-11(18-21)17-13(22)16-6-8-4-10(12(14)15)23-19-8/h4-5,12H,2-3,6-7H2,1H3,(H2,16,17,18,22).
What are the key properties of 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea?
1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea has a molecular weight of 326.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)urea is sourced from PubChem (CID 138026008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).