ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate

C21H23FN4O3S — CID 11384881

IUPACethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)s1
InChIInChI=1S/C21H23FN4O3S/c1-5-29-19(27)15-10-11-18(30-15)24-20(28)23-17-12-16(21(2,3)4)25-26(17)14-8-6-13(22)7-9-14/h6-12H,5H2,1-4H3,(H2,23,24,28)
InChIKeyXPRYBMALBKNASQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.19
Rot. Bonds5

About ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate

ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 11384881) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate
PubChem CID11384881
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Nameethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)s1
InChIInChI=1S/C21H23FN4O3S/c1-5-29-19(27)15-10-11-18(30-15)24-20(28)23-17-12-16(21(2,3)4)25-26(17)14-8-6-13(22)7-9-14/h6-12H,5H2,1-4H3,(H2,23,24,28)
InChIKeyXPRYBMALBKNASQ-UHFFFAOYSA-N
XLogP5.19
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate (CID 11384881) is ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate is CCOC(=O)c1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)s1.
What is the InChIKey of ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate?
The InChIKey is XPRYBMALBKNASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-5-29-19(27)15-10-11-18(30-15)24-20(28)23-17-12-16(21(2,3)4)25-26(17)14-8-6-13(22)7-9-14/h6-12H,5H2,1-4H3,(H2,23,24,28).
What are the key properties of ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate?
ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 11384881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).