N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide

C21H16F3N5O3 — CID 135955413

IUPACN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C21H16F3N5O3/c1-11-12(2)25-20(27-18(11)30)29-17(10-15(28-29)16-4-3-9-32-16)26-19(31)13-5-7-14(8-6-13)21(22,23)24/h3-10H,1-2H3,(H,26,31)(H,25,27,30)
InChIKeyQZLCJLNEJVGDBJ-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.10
Rot. Bonds4

About N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 135955413) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID135955413
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide
SMILESCc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C21H16F3N5O3/c1-11-12(2)25-20(27-18(11)30)29-17(10-15(28-29)16-4-3-9-32-16)26-19(31)13-5-7-14(8-6-13)21(22,23)24/h3-10H,1-2H3,(H,26,31)(H,25,27,30)
InChIKeyQZLCJLNEJVGDBJ-UHFFFAOYSA-N
XLogP4.10
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide (CID 135955413) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide is Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1C.
What is the InChIKey of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is QZLCJLNEJVGDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-11-12(2)25-20(27-18(11)30)29-17(10-15(28-29)16-4-3-9-32-16)26-19(31)13-5-7-14(8-6-13)21(22,23)24/h3-10H,1-2H3,(H,26,31)(H,25,27,30).
What are the key properties of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide?
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 443.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135955413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).