(5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate

C14H12BrN5O2 — CID 166227924

IUPAC(5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
SMILESCc1nc(COC(=O)c2cnn(-c3cccc(Br)c3)c2)n[nH]1
InChIInChI=1S/C14H12BrN5O2/c1-9-17-13(19-18-9)8-22-14(21)10-6-16-20(7-10)12-4-2-3-11(15)5-12/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyYEIJWQNKXBEBJM-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.42
Rot. Bonds4

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

(5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate (PubChem CID 166227924) has the molecular formula C14H12BrN5O2 and a molecular weight of 362.19 g/mol. Its IUPAC name is (5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
PubChem CID166227924
Molecular FormulaC14H12BrN5O2
Molecular Weight362.19 g/mol
Exact Mass361.02
IUPAC Name(5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate
SMILESCc1nc(COC(=O)c2cnn(-c3cccc(Br)c3)c2)n[nH]1
InChIInChI=1S/C14H12BrN5O2/c1-9-17-13(19-18-9)8-22-14(21)10-6-16-20(7-10)12-4-2-3-11(15)5-12/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyYEIJWQNKXBEBJM-UHFFFAOYSA-N
XLogP2.42
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate?
The IUPAC name of (5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate (CID 166227924) is (5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for (5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate?
The canonical SMILES for (5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate is Cc1nc(COC(=O)c2cnn(-c3cccc(Br)c3)c2)n[nH]1.
What is the InChIKey of (5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate?
The InChIKey is YEIJWQNKXBEBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O2/c1-9-17-13(19-18-9)8-22-14(21)10-6-16-20(7-10)12-4-2-3-11(15)5-12/h2-7H,8H2,1H3,(H,17,18,19).
What are the key properties of (5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate?
(5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate has a molecular weight of 362.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-1,2,4-triazol-3-yl)methyl 1-(3-bromophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 166227924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).