4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile

C36H23ClF2N12O3 — CID 158170994

IUPAC4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#CC1=CNC(c2cc(-c3ccon3)n(Cc3ccccc3F)n2)=NC1Cl.N#Cc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O
InChIInChI=1S/C18H12ClFN6O.C18H11FN6O2/c19-17-12(8-21)9-22-18(23-17)15-7-16(14-5-6-27-25-14)26(24-15)10-11-3-1-2-4-13(11)20;19-13-4-2-1-3-11(13)10-25-16(14-5-6-27-24-14)7-15(23-25)17-21-9-12(8-20)18(26)22-17/h1-7,9,17H,10H2,(H,22,23);1-7,9H,10H2,(H,21,22,26)
InChIKeyFXLHWHPPCOCVFW-UHFFFAOYSA-N
MW745.11 g/mol
LogP5.40
Rot. Bonds8

About 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 158170994) has the molecular formula C36H23ClF2N12O3 and a molecular weight of 745.11 g/mol. Its IUPAC name is 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID158170994
Molecular FormulaC36H23ClF2N12O3
Molecular Weight745.11 g/mol
Exact Mass744.17
IUPAC Name4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#CC1=CNC(c2cc(-c3ccon3)n(Cc3ccccc3F)n2)=NC1Cl.N#Cc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O
InChIInChI=1S/C18H12ClFN6O.C18H11FN6O2/c19-17-12(8-21)9-22-18(23-17)15-7-16(14-5-6-27-25-14)26(24-15)10-11-3-1-2-4-13(11)20;19-13-4-2-1-3-11(13)10-25-16(14-5-6-27-24-14)7-15(23-25)17-21-9-12(8-20)18(26)22-17/h1-7,9,17H,10H2,(H,22,23);1-7,9H,10H2,(H,21,22,26)
InChIKeyFXLHWHPPCOCVFW-UHFFFAOYSA-N
XLogP5.40
TPSA205.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.11
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 158170994) is 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#CC1=CNC(c2cc(-c3ccon3)n(Cc3ccccc3F)n2)=NC1Cl.N#Cc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O.
What is the InChIKey of 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FXLHWHPPCOCVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6O.C18H11FN6O2/c19-17-12(8-21)9-22-18(23-17)15-7-16(14-5-6-27-25-14)26(24-15)10-11-3-1-2-4-13(11)20;19-13-4-2-1-3-11(13)10-25-16(14-5-6-27-24-14)7-15(23-25)17-21-9-12(8-20)18(26)22-17/h1-7,9,17H,10H2,(H,22,23);1-7,9H,10H2,(H,21,22,26).
What are the key properties of 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 745.11 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1,4-dihydropyrimidine-5-carbonitrile;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 158170994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).