pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C18H12FN3O2S — CID 53008847

IUPACpyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(F)c2)c2sc(C(=O)Oc3cccnc3)cc12
InChIInChI=1S/C18H12FN3O2S/c1-11-15-9-16(18(23)24-14-6-3-7-20-10-14)25-17(15)22(21-11)13-5-2-4-12(19)8-13/h2-10H,1H3
InChIKeyPHKHFVJHOCIZAV-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.15
Rot. Bonds3

About pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 53008847) has the molecular formula C18H12FN3O2S and a molecular weight of 353.38 g/mol. Its IUPAC name is pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID53008847
Molecular FormulaC18H12FN3O2S
Molecular Weight353.38 g/mol
Exact Mass353.06
IUPAC Namepyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(F)c2)c2sc(C(=O)Oc3cccnc3)cc12
InChIInChI=1S/C18H12FN3O2S/c1-11-15-9-16(18(23)24-14-6-3-7-20-10-14)25-17(15)22(21-11)13-5-2-4-12(19)8-13/h2-10H,1H3
InChIKeyPHKHFVJHOCIZAV-UHFFFAOYSA-N
XLogP4.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 53008847) is pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2cccc(F)c2)c2sc(C(=O)Oc3cccnc3)cc12.
What is the InChIKey of pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is PHKHFVJHOCIZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2S/c1-11-15-9-16(18(23)24-14-6-3-7-20-10-14)25-17(15)22(21-11)13-5-2-4-12(19)8-13/h2-10H,1H3.
What are the key properties of pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 53008847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).