[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C18H26BF2N3O3 — CID 139021288

IUPAC[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1nn(C)c(C(F)F)c1C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H26BF2N3O3/c1-11-13(14(15(20)21)23(6)22-11)16(25)24-9-7-12(8-10-24)19-26-17(2,3)18(4,5)27-19/h7,15H,8-10H2,1-6H3
InChIKeyMGCRKTSPRMTDMF-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.07
Rot. Bonds3

About [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 139021288) has the molecular formula C18H26BF2N3O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID139021288
Molecular FormulaC18H26BF2N3O3
Molecular Weight381.23 g/mol
Exact Mass381.20
IUPAC Name[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1nn(C)c(C(F)F)c1C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H26BF2N3O3/c1-11-13(14(15(20)21)23(6)22-11)16(25)24-9-7-12(8-10-24)19-26-17(2,3)18(4,5)27-19/h7,15H,8-10H2,1-6H3
InChIKeyMGCRKTSPRMTDMF-UHFFFAOYSA-N
XLogP3.07
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 139021288) is [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1nn(C)c(C(F)F)c1C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is MGCRKTSPRMTDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BF2N3O3/c1-11-13(14(15(20)21)23(6)22-11)16(25)24-9-7-12(8-10-24)19-26-17(2,3)18(4,5)27-19/h7,15H,8-10H2,1-6H3.
What are the key properties of [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 381.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 139021288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).