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

C21H13F6N5O3 — CID 136606181

IUPACN-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H13F6N5O3/c1-10-5-17(33)30-19(28-10)32-16(9-14(31-32)15-3-2-4-35-15)29-18(34)11-6-12(20(22,23)24)8-13(7-11)21(25,26)27/h2-9H,1H3,(H,29,34)(H,28,30,33)
InChIKeyUJKNTMPBJLXUNU-UHFFFAOYSA-N
MW497.36 g/mol
LogP4.81
Rot. Bonds4

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

N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 136606181) has the molecular formula C21H13F6N5O3 and a molecular weight of 497.36 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID136606181
Molecular FormulaC21H13F6N5O3
Molecular Weight497.36 g/mol
Exact Mass497.09
IUPAC NameN-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H13F6N5O3/c1-10-5-17(33)30-19(28-10)32-16(9-14(31-32)15-3-2-4-35-15)29-18(34)11-6-12(20(22,23)24)8-13(7-11)21(25,26)27/h2-9H,1H3,(H,29,34)(H,28,30,33)
InChIKeyUJKNTMPBJLXUNU-UHFFFAOYSA-N
XLogP4.81
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide (CID 136606181) is N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide is Cc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is UJKNTMPBJLXUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5O3/c1-10-5-17(33)30-19(28-10)32-16(9-14(31-32)15-3-2-4-35-15)29-18(34)11-6-12(20(22,23)24)8-13(7-11)21(25,26)27/h2-9H,1H3,(H,29,34)(H,28,30,33).
What are the key properties of N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 497.36 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 136606181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).