N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C23H22F2N4O4 — CID 19491645

IUPACN-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)Nc3c(C)nn(COc4ccc(F)cc4F)c3C)C2)cc1
InChIInChI=1S/C23H22F2N4O4/c1-13-22(14(2)29(27-13)12-32-20-9-6-16(24)10-18(20)25)26-23(30)21-11-19(28-33-21)15-4-7-17(31-3)8-5-15/h4-10,21H,11-12H2,1-3H3,(H,26,30)
InChIKeyUFTGSLYOCQPZDR-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.95
Rot. Bonds7

About N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491645) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491645
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC NameN-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(C(=O)Nc3c(C)nn(COc4ccc(F)cc4F)c3C)C2)cc1
InChIInChI=1S/C23H22F2N4O4/c1-13-22(14(2)29(27-13)12-32-20-9-6-16(24)10-18(20)25)26-23(30)21-11-19(28-33-21)15-4-7-17(31-3)8-5-15/h4-10,21H,11-12H2,1-3H3,(H,26,30)
InChIKeyUFTGSLYOCQPZDR-UHFFFAOYSA-N
XLogP3.95
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491645) is N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(C2=NOC(C(=O)Nc3c(C)nn(COc4ccc(F)cc4F)c3C)C2)cc1.
What is the InChIKey of N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is UFTGSLYOCQPZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-13-22(14(2)29(27-13)12-32-20-9-6-16(24)10-18(20)25)26-23(30)21-11-19(28-33-21)15-4-7-17(31-3)8-5-15/h4-10,21H,11-12H2,1-3H3,(H,26,30).
What are the key properties of N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).