N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide

C21H14F6N4O3 — CID 147456687

IUPACN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)no2)o1
InChIInChI=1S/C21H14F6N4O3/c1-11-2-5-17(33-11)18-7-16(30-34-18)19(32)29-14-8-28-31(10-14)9-12-3-4-13(20(22,23)24)6-15(12)21(25,26)27/h2-8,10H,9H2,1H3,(H,29,32)
InChIKeyDZCUQKVBLQCLDB-UHFFFAOYSA-N
MW484.36 g/mol
LogP5.78
Rot. Bonds5

About N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 147456687) has the molecular formula C21H14F6N4O3 and a molecular weight of 484.36 g/mol. Its IUPAC name is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID147456687
Molecular FormulaC21H14F6N4O3
Molecular Weight484.36 g/mol
Exact Mass484.10
IUPAC NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)no2)o1
InChIInChI=1S/C21H14F6N4O3/c1-11-2-5-17(33-11)18-7-16(30-34-18)19(32)29-14-8-28-31(10-14)9-12-3-4-13(20(22,23)24)6-15(12)21(25,26)27/h2-8,10H,9H2,1H3,(H,29,32)
InChIKeyDZCUQKVBLQCLDB-UHFFFAOYSA-N
XLogP5.78
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide (CID 147456687) is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)no2)o1.
What is the InChIKey of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is DZCUQKVBLQCLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3/c1-11-2-5-17(33-11)18-7-16(30-34-18)19(32)29-14-8-28-31(10-14)9-12-3-4-13(20(22,23)24)6-15(12)21(25,26)27/h2-8,10H,9H2,1H3,(H,29,32).
What are the key properties of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 484.36 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 147456687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).