[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone

C22H22F2N4O — CID 20895575

IUPAC[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)c1
InChIInChI=1S/C22H22F2N4O/c1-13-4-2-5-15(10-13)18-6-3-9-27(18)22(29)16-12-25-28-19(20(23)24)11-17(14-7-8-14)26-21(16)28/h2,4-5,10-12,14,18,20H,3,6-9H2,1H3
InChIKeyUMWREGRLYIXAFZ-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.83
Rot. Bonds4

About [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone

[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 20895575) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID20895575
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)c1
InChIInChI=1S/C22H22F2N4O/c1-13-4-2-5-15(10-13)18-6-3-9-27(18)22(29)16-12-25-28-19(20(23)24)11-17(14-7-8-14)26-21(16)28/h2,4-5,10-12,14,18,20H,3,6-9H2,1H3
InChIKeyUMWREGRLYIXAFZ-UHFFFAOYSA-N
XLogP4.83
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone (CID 20895575) is [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone is Cc1cccc(C2CCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)c1.
What is the InChIKey of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is UMWREGRLYIXAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-13-4-2-5-15(10-13)18-6-3-9-27(18)22(29)16-12-25-28-19(20(23)24)11-17(14-7-8-14)26-21(16)28/h2,4-5,10-12,14,18,20H,3,6-9H2,1H3.
What are the key properties of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 396.44 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 20895575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).