N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C25H25BrN4O3 — CID 19445219

IUPACN-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(OCc2c(C(=O)Nc3cc(C)n(Cc4ccc(Br)cc4)n3)noc2C)cc1C
InChIInChI=1S/C25H25BrN4O3/c1-15-5-10-21(11-16(15)2)32-14-22-18(4)33-29-24(22)25(31)27-23-12-17(3)30(28-23)13-19-6-8-20(26)9-7-19/h5-12H,13-14H2,1-4H3,(H,27,28,31)
InChIKeyRKJJGBCGBMEQHV-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.75
Rot. Bonds7

About N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19445219) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19445219
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC NameN-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(OCc2c(C(=O)Nc3cc(C)n(Cc4ccc(Br)cc4)n3)noc2C)cc1C
InChIInChI=1S/C25H25BrN4O3/c1-15-5-10-21(11-16(15)2)32-14-22-18(4)33-29-24(22)25(31)27-23-12-17(3)30(28-23)13-19-6-8-20(26)9-7-19/h5-12H,13-14H2,1-4H3,(H,27,28,31)
InChIKeyRKJJGBCGBMEQHV-UHFFFAOYSA-N
XLogP5.75
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-5-methylpyrazol-3-yl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19486253
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442632
4-[(2,5-dimethylphenoxy)methyl]-5-methyl-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19444890
N-(1-benzyl-5-methylpyrazol-3-yl)-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19485953
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19485961
5-methyl-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488430
5-methyl-4-[(4-methylphenoxy)methyl]-N-(5-methyl-1-propylpyrazol-3-yl)-1,2-oxazole-3-carboxamide
CID 19492460
N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445215
4-[(3,4-dimethylphenoxy)methyl]-N-[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445203
N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488458
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490629
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444981

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19445219) is N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(OCc2c(C(=O)Nc3cc(C)n(Cc4ccc(Br)cc4)n3)noc2C)cc1C.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is RKJJGBCGBMEQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-15-5-10-21(11-16(15)2)32-14-22-18(4)33-29-24(22)25(31)27-23-12-17(3)30(28-23)13-19-6-8-20(26)9-7-19/h5-12H,13-14H2,1-4H3,(H,27,28,31).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 509.40 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19445219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).