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

C28H25BrN4O3 — CID 42600975

IUPACN-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccc(Br)c4)cc3-c3ccccc3)C2)cc1
InChIInChI=1S/C28H25BrN4O3/c1-35-23-12-10-20(11-13-23)25-15-24(36-32-25)18-33-27(21-7-3-2-4-8-21)16-26(31-33)28(34)30-17-19-6-5-9-22(29)14-19/h2-14,16,24H,15,17-18H2,1H3,(H,30,34)
InChIKeyCXFGELZYDHXMGA-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]-5-phenylpyrazole-3-carboxamide

N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide (PubChem CID 42600975) 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]-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
PubChem CID42600975
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]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccc(Br)c4)cc3-c3ccccc3)C2)cc1
InChIInChI=1S/C28H25BrN4O3/c1-35-23-12-10-20(11-13-23)25-15-24(36-32-25)18-33-27(21-7-3-2-4-8-21)16-26(31-33)28(34)30-17-19-6-5-9-22(29)14-19/h2-14,16,24H,15,17-18H2,1H3,(H,30,34)
InChIKeyCXFGELZYDHXMGA-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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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]-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide (CID 42600975) is N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide is COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4cccc(Br)c4)cc3-c3ccccc3)C2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide?
The InChIKey is CXFGELZYDHXMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN4O3/c1-35-23-12-10-20(11-13-23)25-15-24(36-32-25)18-33-27(21-7-3-2-4-8-21)16-26(31-33)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]-5-phenylpyrazole-3-carboxamide?
N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-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]-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 42600975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).