(5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

C13H8BrClN4O2S — CID 35607975

IUPAC(5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCc1nnsc1Cl)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H8BrClN4O2S/c14-8-3-1-7(2-4-8)9-5-10(17-16-9)13(20)21-6-11-12(15)22-19-18-11/h1-5H,6H2,(H,16,17)
InChIKeyDOJJXEURJZGRSS-UHFFFAOYSA-N
MW399.66 g/mol
LogP3.70
Rot. Bonds4

About (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

(5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 35607975) has the molecular formula C13H8BrClN4O2S and a molecular weight of 399.66 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID35607975
Molecular FormulaC13H8BrClN4O2S
Molecular Weight399.66 g/mol
Exact Mass397.92
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCc1nnsc1Cl)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H8BrClN4O2S/c14-8-3-1-7(2-4-8)9-5-10(17-16-9)13(20)21-6-11-12(15)22-19-18-11/h1-5H,6H2,(H,16,17)
InChIKeyDOJJXEURJZGRSS-UHFFFAOYSA-N
XLogP3.70
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.66
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 35607975) is (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is O=C(OCc1nnsc1Cl)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is DOJJXEURJZGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN4O2S/c14-8-3-1-7(2-4-8)9-5-10(17-16-9)13(20)21-6-11-12(15)22-19-18-11/h1-5H,6H2,(H,16,17).
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
(5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 399.66 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 35607975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).