N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

C23H21FN4O2 — CID 15988827

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1C
InChIInChI=1S/C23H21FN4O2/c1-14-6-4-5-7-18(14)13-28-16(3)22(15(2)26-28)25-23(29)20-12-21(30-27-20)17-8-10-19(24)11-9-17/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyNQDMDQSOANWEOP-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.90
Rot. Bonds5

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 15988827) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID15988827
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1C
InChIInChI=1S/C23H21FN4O2/c1-14-6-4-5-7-18(14)13-28-16(3)22(15(2)26-28)25-23(29)20-12-21(30-27-20)17-8-10-19(24)11-9-17/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyNQDMDQSOANWEOP-UHFFFAOYSA-N
XLogP4.90
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (CID 15988827) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is NQDMDQSOANWEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-14-6-4-5-7-18(14)13-28-16(3)22(15(2)26-28)25-23(29)20-12-21(30-27-20)17-8-10-19(24)11-9-17/h4-12H,13H2,1-3H3,(H,25,29).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15988827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).