[1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

C18H18F2N6O2 — CID 110135422

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESCc1noc(C)c1-c1nccc(C2CCCN2C(=O)c2ccn(C(F)F)n2)n1
InChIInChI=1S/C18H18F2N6O2/c1-10-15(11(2)28-24-10)16-21-7-5-12(22-16)14-4-3-8-25(14)17(27)13-6-9-26(23-13)18(19)20/h5-7,9,14,18H,3-4,8H2,1-2H3
InChIKeyHDKQBKOQNWVDFA-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.32
Rot. Bonds4

About [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

[1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (PubChem CID 110135422) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
PubChem CID110135422
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESCc1noc(C)c1-c1nccc(C2CCCN2C(=O)c2ccn(C(F)F)n2)n1
InChIInChI=1S/C18H18F2N6O2/c1-10-15(11(2)28-24-10)16-21-7-5-12(22-16)14-4-3-8-25(14)17(27)13-6-9-26(23-13)18(19)20/h5-7,9,14,18H,3-4,8H2,1-2H3
InChIKeyHDKQBKOQNWVDFA-UHFFFAOYSA-N
XLogP3.32
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (CID 110135422) is [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is Cc1noc(C)c1-c1nccc(C2CCCN2C(=O)c2ccn(C(F)F)n2)n1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The InChIKey is HDKQBKOQNWVDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c1-10-15(11(2)28-24-10)16-21-7-5-12(22-16)14-4-3-8-25(14)17(27)13-6-9-26(23-13)18(19)20/h5-7,9,14,18H,3-4,8H2,1-2H3.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
[1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone has a molecular weight of 388.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110135422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).