(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate

C17H18BrN5O2 — CID 166193084

IUPAC(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate
SMILESCC(C)(C)c1n[nH]c(COC(=O)c2cnn(-c3ccccc3)c2Br)n1
InChIInChI=1S/C17H18BrN5O2/c1-17(2,3)16-20-13(21-22-16)10-25-15(24)12-9-19-23(14(12)18)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,20,21,22)
InChIKeyNDYIDLYBYYQNPK-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.41
Rot. Bonds4

About (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate

(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate (PubChem CID 166193084) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate
PubChem CID166193084
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate
SMILESCC(C)(C)c1n[nH]c(COC(=O)c2cnn(-c3ccccc3)c2Br)n1
InChIInChI=1S/C17H18BrN5O2/c1-17(2,3)16-20-13(21-22-16)10-25-15(24)12-9-19-23(14(12)18)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,20,21,22)
InChIKeyNDYIDLYBYYQNPK-UHFFFAOYSA-N
XLogP3.41
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate (CID 166193084) is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate is CC(C)(C)c1n[nH]c(COC(=O)c2cnn(-c3ccccc3)c2Br)n1.
What is the InChIKey of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate?
The InChIKey is NDYIDLYBYYQNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-17(2,3)16-20-13(21-22-16)10-25-15(24)12-9-19-23(14(12)18)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,20,21,22).
What are the key properties of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate?
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate has a molecular weight of 404.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 5-bromo-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 166193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).