methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C19H18FN3O4S — CID 4773920

IUPACmethyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(COc3ccccc3F)n2)sc(C)c1C
InChIInChI=1S/C19H18FN3O4S/c1-11-12(2)28-18(16(11)19(25)26-3)21-17(24)14-8-9-23(22-14)10-27-15-7-5-4-6-13(15)20/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyCQFQHLSLOAWECS-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.78
Rot. Bonds6

About methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4773920) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4773920
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Namemethyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(COc3ccccc3F)n2)sc(C)c1C
InChIInChI=1S/C19H18FN3O4S/c1-11-12(2)28-18(16(11)19(25)26-3)21-17(24)14-8-9-23(22-14)10-27-15-7-5-4-6-13(15)20/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyCQFQHLSLOAWECS-UHFFFAOYSA-N
XLogP3.78
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4773920) is methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccn(COc3ccccc3F)n2)sc(C)c1C.
What is the InChIKey of methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is CQFQHLSLOAWECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-11-12(2)28-18(16(11)19(25)26-3)21-17(24)14-8-9-23(22-14)10-27-15-7-5-4-6-13(15)20/h4-9H,10H2,1-3H3,(H,21,24).
What are the key properties of methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4773920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).