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

C23H23FN4O3 — CID 19491395

IUPACN-[1-[(4-fluorophenyl)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(Cc4ccc(F)cc4)c3C)C2)cc1
InChIInChI=1S/C23H23FN4O3/c1-14-22(15(2)28(26-14)13-16-4-8-18(24)9-5-16)25-23(29)21-12-20(27-31-21)17-6-10-19(30-3)11-7-17/h4-11,21H,12-13H2,1-3H3,(H,25,29)
InChIKeyDOYQVPFQDOASAI-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.83
Rot. Bonds6

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

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491395) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491395
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[1-[(4-fluorophenyl)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(Cc4ccc(F)cc4)c3C)C2)cc1
InChIInChI=1S/C23H23FN4O3/c1-14-22(15(2)28(26-14)13-16-4-8-18(24)9-5-16)25-23(29)21-12-20(27-31-21)17-6-10-19(30-3)11-7-17/h4-11,21H,12-13H2,1-3H3,(H,25,29)
InChIKeyDOYQVPFQDOASAI-UHFFFAOYSA-N
XLogP3.83
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491395) is N-[1-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)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(Cc4ccc(F)cc4)c3C)C2)cc1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DOYQVPFQDOASAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-14-22(15(2)28(26-14)13-16-4-8-18(24)9-5-16)25-23(29)21-12-20(27-31-21)17-6-10-19(30-3)11-7-17/h4-11,21H,12-13H2,1-3H3,(H,25,29).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).