4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide

C21H22BrN3O2 — CID 15008430

IUPAC4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Br
InChIInChI=1S/C21H22BrN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
InChIKeyDKWREHGWDBMTHD-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.78
Rot. Bonds6

About 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide

4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 15008430) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID15008430
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Br
InChIInChI=1S/C21H22BrN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
InChIKeyDKWREHGWDBMTHD-UHFFFAOYSA-N
XLogP4.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide (CID 15008430) is 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide is CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Br.
What is the InChIKey of 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is DKWREHGWDBMTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26).
What are the key properties of 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide?
4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 428.33 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 15008430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).