(5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

C12H9ClN4O3S — CID 55646489

IUPAC(5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESO=C(OCc1nnsc1Cl)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C12H9ClN4O3S/c13-11-9(15-16-21-11)7-19-12(18)10-3-2-8(20-10)6-17-5-1-4-14-17/h1-5H,6-7H2
InChIKeyMGFOAPLBWAJUMF-UHFFFAOYSA-N
MW324.75 g/mol
LogP2.39
Rot. Bonds5

About (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

(5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (PubChem CID 55646489) has the molecular formula C12H9ClN4O3S and a molecular weight of 324.75 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
PubChem CID55646489
Molecular FormulaC12H9ClN4O3S
Molecular Weight324.75 g/mol
Exact Mass324.01
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESO=C(OCc1nnsc1Cl)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C12H9ClN4O3S/c13-11-9(15-16-21-11)7-19-12(18)10-3-2-8(20-10)6-17-5-1-4-14-17/h1-5H,6-7H2
InChIKeyMGFOAPLBWAJUMF-UHFFFAOYSA-N
XLogP2.39
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (CID 55646489) is (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is O=C(OCc1nnsc1Cl)c1ccc(Cn2cccn2)o1.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The InChIKey is MGFOAPLBWAJUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3S/c13-11-9(15-16-21-11)7-19-12(18)10-3-2-8(20-10)6-17-5-1-4-14-17/h1-5H,6-7H2.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
(5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate has a molecular weight of 324.75 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55646489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).