[3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate

C20H16BrN5O2 — CID 75453214

IUPAC[3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1nc(Cc2ccccc2Br)n[nH]1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H16BrN5O2/c21-17-9-5-4-6-14(17)10-18-23-19(25-24-18)13-28-20(27)15-11-22-26(12-15)16-7-2-1-3-8-16/h1-9,11-12H,10,13H2,(H,23,24,25)
InChIKeyWDVRYRBSQBTBCH-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.70
Rot. Bonds6

About [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate

[3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate (PubChem CID 75453214) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate
PubChem CID75453214
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name[3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1nc(Cc2ccccc2Br)n[nH]1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H16BrN5O2/c21-17-9-5-4-6-14(17)10-18-23-19(25-24-18)13-28-20(27)15-11-22-26(12-15)16-7-2-1-3-8-16/h1-9,11-12H,10,13H2,(H,23,24,25)
InChIKeyWDVRYRBSQBTBCH-UHFFFAOYSA-N
XLogP3.70
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880
pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate
CID 75485194
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-phenylpyrazole-4-carboxylate
CID 18166388
[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881
2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
CID 126425392
ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 63381269
N-(2-amino-2-oxoethoxy)-1-phenylpyrazole-4-carboxamide
CID 112550736
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 18169782
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
(2-bromophenyl)methyl 6-aminopyridine-3-carboxylate
CID 82824568
2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone
CID 105128778
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472

Frequently Asked Questions

What is the IUPAC name of [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate?
The IUPAC name of [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate (CID 75453214) is [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate is O=C(OCc1nc(Cc2ccccc2Br)n[nH]1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate?
The InChIKey is WDVRYRBSQBTBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c21-17-9-5-4-6-14(17)10-18-23-19(25-24-18)13-28-20(27)15-11-22-26(12-15)16-7-2-1-3-8-16/h1-9,11-12H,10,13H2,(H,23,24,25).
What are the key properties of [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate?
[3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate has a molecular weight of 438.29 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl 1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 75453214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).