3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H25FN6O2 — CID 5307827

IUPAC3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(C2=NOC(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)c(C)n1
InChIInChI=1S/C22H25FN6O2/c1-5-28-12-18(13(2)25-28)19-10-20(31-27-19)22(30)24-21-14(3)26-29(15(21)4)11-16-6-8-17(23)9-7-16/h6-9,12,20H,5,10-11H2,1-4H3,(H,24,30)
InChIKeySPZKOAAFKYPJLF-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.34
Rot. Bonds6

About 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 5307827) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID5307827
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(C2=NOC(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)c(C)n1
InChIInChI=1S/C22H25FN6O2/c1-5-28-12-18(13(2)25-28)19-10-20(31-27-19)22(30)24-21-14(3)26-29(15(21)4)11-16-6-8-17(23)9-7-16/h6-9,12,20H,5,10-11H2,1-4H3,(H,24,30)
InChIKeySPZKOAAFKYPJLF-UHFFFAOYSA-N
XLogP3.34
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 5307827) is 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CCn1cc(C2=NOC(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)C2)c(C)n1.
What is the InChIKey of 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is SPZKOAAFKYPJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-5-28-12-18(13(2)25-28)19-10-20(31-27-19)22(30)24-21-14(3)26-29(15(21)4)11-16-6-8-17(23)9-7-16/h6-9,12,20H,5,10-11H2,1-4H3,(H,24,30).
What are the key properties of 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 5307827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).