2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide

C21H21Br2N3O2 — CID 46088061

IUPAC2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C21H21Br2N3O2/c1-21(2,3)18-12-19(26(25-18)14-7-5-13(22)6-8-14)24-20(27)16-11-15(28-4)9-10-17(16)23/h5-12H,1-4H3,(H,24,27)
InChIKeyKOUQKJVPVMHGMM-UHFFFAOYSA-N
MW507.23 g/mol
LogP5.96
Rot. Bonds4

About 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide

2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide (PubChem CID 46088061) has the molecular formula C21H21Br2N3O2 and a molecular weight of 507.23 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide
PubChem CID46088061
Molecular FormulaC21H21Br2N3O2
Molecular Weight507.23 g/mol
Exact Mass505.00
IUPAC Name2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C21H21Br2N3O2/c1-21(2,3)18-12-19(26(25-18)14-7-5-13(22)6-8-14)24-20(27)16-11-15(28-4)9-10-17(16)23/h5-12H,1-4H3,(H,24,27)
InChIKeyKOUQKJVPVMHGMM-UHFFFAOYSA-N
XLogP5.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.23
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-methoxybenzamide
CID 42730468
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]pentanamide
CID 46114373
4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42733345
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide
CID 1062095
N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide
CID 46087859
2-bromo-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxybenzamide
CID 42995916
3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide
CID 11750662
2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-5-methoxybenzamide
CID 91314115
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxy-2-(4-methoxyphenyl)acetamide
CID 67091609
(4-methylphenyl) N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 67091124
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylpentanamide
CID 42733647
3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide
CID 42733737

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide (CID 46088061) is 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide is COc1ccc(Br)c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide?
The InChIKey is KOUQKJVPVMHGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N3O2/c1-21(2,3)18-12-19(26(25-18)14-7-5-13(22)6-8-14)24-20(27)16-11-15(28-4)9-10-17(16)23/h5-12H,1-4H3,(H,24,27).
What are the key properties of 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide?
2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide has a molecular weight of 507.23 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide is sourced from PubChem (CID 46088061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).