N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide

C28H25BrN4O3 — CID 42601312

IUPACN-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccc(Br)c3)C2)cc1
InChIInChI=1S/C28H25BrN4O3/c1-35-23-12-10-21(11-13-23)26-15-24(36-32-26)18-33-27(16-25(31-33)20-7-3-2-4-8-20)28(34)30-17-19-6-5-9-22(29)14-19/h2-14,16,24H,15,17-18H2,1H3,(H,30,34)
InChIKeyDKPDHLMYUJUMIS-UHFFFAOYSA-N
MW545.44 g/mol
LogP5.44
Rot. Bonds8

About N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide

N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide (PubChem CID 42601312) has the molecular formula C28H25BrN4O3 and a molecular weight of 545.44 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
PubChem CID42601312
Molecular FormulaC28H25BrN4O3
Molecular Weight545.44 g/mol
Exact Mass544.11
IUPAC NameN-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccc(Br)c3)C2)cc1
InChIInChI=1S/C28H25BrN4O3/c1-35-23-12-10-21(11-13-23)26-15-24(36-32-26)18-33-27(16-25(31-33)20-7-3-2-4-8-20)28(34)30-17-19-6-5-9-22(29)14-19/h2-14,16,24H,15,17-18H2,1H3,(H,30,34)
InChIKeyDKPDHLMYUJUMIS-UHFFFAOYSA-N
XLogP5.44
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-(3-bromophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 162647466
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-(4-methoxybenzyl)acetamide
CID 16028260
2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]-N-(3-phenylpropyl)acetamide
CID 20953567
N-[(2-methoxyphenyl)methyl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpyrazole-5-carboxamide
CID 24980539
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 24982004
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 24982170
N-(furan-2-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
CID 24982200
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 24982499
N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
CID 42600975
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 42601201
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42601313
2,6-Difluoro-N-{2-[2-(4-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}benzamide
CID 91892675

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide (CID 42601312) is N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide is COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3cccc(Br)c3)C2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is DKPDHLMYUJUMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN4O3/c1-35-23-12-10-21(11-13-23)26-15-24(36-32-26)18-33-27(16-25(31-33)20-7-3-2-4-8-20)28(34)30-17-19-6-5-9-22(29)14-19/h2-14,16,24H,15,17-18H2,1H3,(H,30,34).
What are the key properties of N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide?
N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 545.44 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 42601312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).