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

C21H19BrN4O2 — CID 19493877

IUPAC3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)C3CC(c4cccc(Br)c4)=NO3)n2)cc1
InChIInChI=1S/C21H19BrN4O2/c1-14-5-7-15(8-6-14)13-26-10-9-20(24-26)23-21(27)19-12-18(25-28-19)16-3-2-4-17(22)11-16/h2-11,19H,12-13H2,1H3,(H,23,24,27)
InChIKeyCRHMZRDNBSWBIB-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.13
Rot. Bonds5

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

3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493877) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493877
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)C3CC(c4cccc(Br)c4)=NO3)n2)cc1
InChIInChI=1S/C21H19BrN4O2/c1-14-5-7-15(8-6-14)13-26-10-9-20(24-26)23-21(27)19-12-18(25-28-19)16-3-2-4-17(22)11-16/h2-11,19H,12-13H2,1H3,(H,23,24,27)
InChIKeyCRHMZRDNBSWBIB-UHFFFAOYSA-N
XLogP4.13
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495642
(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 28873932
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495725
(5R)-3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302191
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
3-(4-fluorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493563
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493444
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491545
3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495661
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493411
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19284488

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493877) is 3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccc(Cn2ccc(NC(=O)C3CC(c4cccc(Br)c4)=NO3)n2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CRHMZRDNBSWBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-14-5-7-15(8-6-14)13-26-10-9-20(24-26)23-21(27)19-12-18(25-28-19)16-3-2-4-17(22)11-16/h2-11,19H,12-13H2,1H3,(H,23,24,27).
What are the key properties of 3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).