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

C28H25FN4O3 — CID 19493578

IUPACN-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(COc2ccccc2-c2ccccc2)c(C)c1NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C28H25FN4O3/c1-18-27(30-28(34)26-16-24(32-36-26)21-12-14-22(29)15-13-21)19(2)33(31-18)17-35-25-11-7-6-10-23(25)20-8-4-3-5-9-20/h3-15,26H,16-17H2,1-2H3,(H,30,34)
InChIKeyKVSOLJXEHMEOGJ-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.47
Rot. Bonds7

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

N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493578) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493578
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(COc2ccccc2-c2ccccc2)c(C)c1NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C28H25FN4O3/c1-18-27(30-28(34)26-16-24(32-36-26)21-12-14-22(29)15-13-21)19(2)33(31-18)17-35-25-11-7-6-10-23(25)20-8-4-3-5-9-20/h3-15,26H,16-17H2,1-2H3,(H,30,34)
InChIKeyKVSOLJXEHMEOGJ-UHFFFAOYSA-N
XLogP5.47
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493579
3-(3-bromophenyl)-N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495766
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491701
3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491363
3-(3-bromophenyl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495768
N-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491661
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
(5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40504811
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491547
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071831
3-(4-fluorophenyl)-N-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491778
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095752

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493578) is N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nn(COc2ccccc2-c2ccccc2)c(C)c1NC(=O)C1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is KVSOLJXEHMEOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-18-27(30-28(34)26-16-24(32-36-26)21-12-14-22(29)15-13-21)19(2)33(31-18)17-35-25-11-7-6-10-23(25)20-8-4-3-5-9-20/h3-15,26H,16-17H2,1-2H3,(H,30,34).
What are the key properties of N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).