(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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Related Compounds

(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818490
[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818452
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 16612344
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 32845913
(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 33002914
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 55563013
3-(4-bromophenyl)-N-(2,5-dihydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 177374451
(5-chlorothiadiazol-4-yl)methyl pyrazine-2-carboxylate
CID 37291780
dimethyl 5-amino-3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 16604459
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 78860670

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).