N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H26N6O3 — CID 123920353

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(C2=NOC(C(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)C2)c(C)n1
InChIInChI=1S/C22H26N6O3/c1-6-27-13-17(14(2)23-27)18-12-19(31-24-18)21(29)25(4)20-15(3)26(5)28(22(20)30)16-10-8-7-9-11-16/h7-11,13,19H,6,12H2,1-5H3
InChIKeyTXVOERYROITKLD-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.17
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 123920353) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID123920353
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1cc(C2=NOC(C(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)C2)c(C)n1
InChIInChI=1S/C22H26N6O3/c1-6-27-13-17(14(2)23-27)18-12-19(31-24-18)21(29)25(4)20-15(3)26(5)28(22(20)30)16-10-8-7-9-11-16/h7-11,13,19H,6,12H2,1-5H3
InChIKeyTXVOERYROITKLD-UHFFFAOYSA-N
XLogP2.17
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 123920353) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is CCn1cc(C2=NOC(C(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)C2)c(C)n1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is TXVOERYROITKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-6-27-13-17(14(2)23-27)18-12-19(31-24-18)21(29)25(4)20-15(3)26(5)28(22(20)30)16-10-8-7-9-11-16/h7-11,13,19H,6,12H2,1-5H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 123920353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).