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

C24H22Br2N4O3 — CID 19490664

IUPACN-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cccc(OCc2c(C(=O)Nc3nn(Cc4ccc(Br)cc4)cc3Br)noc2C)c1C
InChIInChI=1S/C24H22Br2N4O3/c1-14-5-4-6-21(15(14)2)32-13-19-16(3)33-29-22(19)24(31)27-23-20(26)12-30(28-23)11-17-7-9-18(25)10-8-17/h4-10,12H,11,13H2,1-3H3,(H,27,28,31)
InChIKeyNUKJIXXPNADNQQ-UHFFFAOYSA-N
MW574.27 g/mol
LogP6.20
Rot. Bonds7

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

N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19490664) has the molecular formula C24H22Br2N4O3 and a molecular weight of 574.27 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19490664
Molecular FormulaC24H22Br2N4O3
Molecular Weight574.27 g/mol
Exact Mass572.01
IUPAC NameN-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cccc(OCc2c(C(=O)Nc3nn(Cc4ccc(Br)cc4)cc3Br)noc2C)c1C
InChIInChI=1S/C24H22Br2N4O3/c1-14-5-4-6-21(15(14)2)32-13-19-16(3)33-29-22(19)24(31)27-23-20(26)12-30(28-23)11-17-7-9-18(25)10-8-17/h4-10,12H,11,13H2,1-3H3,(H,27,28,31)
InChIKeyNUKJIXXPNADNQQ-UHFFFAOYSA-N
XLogP6.20
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.27
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488458
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443449
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443602
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490255
4-[(2,3-dimethylphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490571
N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490591
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443749
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492740
N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445215
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19486232
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444474
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19486117

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19490664) is N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cccc(OCc2c(C(=O)Nc3nn(Cc4ccc(Br)cc4)cc3Br)noc2C)c1C.
What is the InChIKey of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is NUKJIXXPNADNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N4O3/c1-14-5-4-6-21(15(14)2)32-13-19-16(3)33-29-22(19)24(31)27-23-20(26)12-30(28-23)11-17-7-9-18(25)10-8-17/h4-10,12H,11,13H2,1-3H3,(H,27,28,31).
What are the key properties of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 574.27 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19490664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).