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

C18H20BrN5O2 — CID 166193096

IUPAC(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2nc(C(C)(C)C)n[nH]2)cnn1-c1cccc(Br)c1
InChIInChI=1S/C18H20BrN5O2/c1-11-14(9-20-24(11)13-7-5-6-12(19)8-13)16(25)26-10-15-21-17(23-22-15)18(2,3)4/h5-9H,10H2,1-4H3,(H,21,22,23)
InChIKeyMMIARRVMLNIGLC-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.72
Rot. Bonds4

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

(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate (PubChem CID 166193096) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate
PubChem CID166193096
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2nc(C(C)(C)C)n[nH]2)cnn1-c1cccc(Br)c1
InChIInChI=1S/C18H20BrN5O2/c1-11-14(9-20-24(11)13-7-5-6-12(19)8-13)16(25)26-10-15-21-17(23-22-15)18(2,3)4/h5-9H,10H2,1-4H3,(H,21,22,23)
InChIKeyMMIARRVMLNIGLC-UHFFFAOYSA-N
XLogP3.72
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.72
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 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate (CID 166193096) is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate is Cc1c(C(=O)OCc2nc(C(C)(C)C)n[nH]2)cnn1-c1cccc(Br)c1.
What is the InChIKey of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is MMIARRVMLNIGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-11-14(9-20-24(11)13-7-5-6-12(19)8-13)16(25)26-10-15-21-17(23-22-15)18(2,3)4/h5-9H,10H2,1-4H3,(H,21,22,23).
What are the key properties of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate?
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 418.30 g/mol, XLogP of 3.72, 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 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 166193096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).