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

C21H18BrFN4O2 — CID 19493411

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)C3CC(c4ccc(F)cc4)=NO3)n2)cc1
InChIInChI=1S/C21H18BrFN4O2/c1-13-2-4-14(5-3-13)11-27-12-17(22)20(25-27)24-21(28)19-10-18(26-29-19)15-6-8-16(23)9-7-15/h2-9,12,19H,10-11H2,1H3,(H,24,25,28)
InChIKeyPFQNKSZVLNTXTA-UHFFFAOYSA-N
MW457.30 g/mol
LogP4.27
Rot. Bonds5

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

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493411) has the molecular formula C21H18BrFN4O2 and a molecular weight of 457.30 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493411
Molecular FormulaC21H18BrFN4O2
Molecular Weight457.30 g/mol
Exact Mass456.06
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)C3CC(c4ccc(F)cc4)=NO3)n2)cc1
InChIInChI=1S/C21H18BrFN4O2/c1-13-2-4-14(5-3-13)11-27-12-17(22)20(25-27)24-21(28)19-10-18(26-29-19)15-6-8-16(23)9-7-15/h2-9,12,19H,10-11H2,1H3,(H,24,25,28)
InChIKeyPFQNKSZVLNTXTA-UHFFFAOYSA-N
XLogP4.27
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493445
N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495997
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684
N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491643
3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493877
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495592
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19347187
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19493432
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493444
(5R)-N-cyclopropyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089743
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19394773
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493466

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493411) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccc(Cn2cc(Br)c(NC(=O)C3CC(c4ccc(F)cc4)=NO3)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PFQNKSZVLNTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN4O2/c1-13-2-4-14(5-3-13)11-27-12-17(22)20(25-27)24-21(28)19-10-18(26-29-19)15-6-8-16(23)9-7-15/h2-9,12,19H,10-11H2,1H3,(H,24,25,28).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 457.30 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).