[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C16H19F2N5O — CID 2980648

IUPAC[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)CC1
InChIInChI=1S/C16H19F2N5O/c1-21-4-6-22(7-5-21)16(24)11-9-19-23-13(14(17)18)8-12(10-2-3-10)20-15(11)23/h8-10,14H,2-7H2,1H3
InChIKeyXLQFVORSCMKSGM-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.93
Rot. Bonds3

About [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 2980648) has the molecular formula C16H19F2N5O and a molecular weight of 335.36 g/mol. Its IUPAC name is [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID2980648
Molecular FormulaC16H19F2N5O
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)CC1
InChIInChI=1S/C16H19F2N5O/c1-21-4-6-22(7-5-21)16(24)11-9-19-23-13(14(17)18)8-12(10-2-3-10)20-15(11)23/h8-10,14H,2-7H2,1H3
InChIKeyXLQFVORSCMKSGM-UHFFFAOYSA-N
XLogP1.93
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 975205
[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl](piperidin-1-yl)methanone
CID 1093978
2-{[5-Cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 2164705
5-Cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1096391
N-isobutyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2821351
N-benzyl-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 652197
N-cycloheptyl-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 969631
5-cyclopropyl-7-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1256693
5-Cyclopropyl-7-(difluoromethyl)-3-(4-morpholinylcarbonyl)pyrazolo[1,5-a]pyrimidine
CID 2165688
7-(difluoromethyl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 2945472
N-cyclohexyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1097821
5-cyclopropyl-7-(difluoromethyl)-N-3-pyridinylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1257401

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 2980648) is [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)CC1.
What is the InChIKey of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XLQFVORSCMKSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O/c1-21-4-6-22(7-5-21)16(24)11-9-19-23-13(14(17)18)8-12(10-2-3-10)20-15(11)23/h8-10,14H,2-7H2,1H3.
What are the key properties of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 335.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 2980648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).