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

C23H27FN4O3S — CID 142949998

IUPACmethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1c(C(=O)OC)sc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H27FN4O3S/c1-7-16-13(2)20(32-19(16)21(29)31-6)26-22(30)25-18-12-17(23(3,4)5)27-28(18)15-10-8-14(24)9-11-15/h8-12H,7H2,1-6H3,(H2,25,26,30)
InChIKeyMDJPXCSEUQTMEK-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.67
Rot. Bonds5

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

methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 142949998) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate
PubChem CID142949998
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Namemethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1c(C(=O)OC)sc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H27FN4O3S/c1-7-16-13(2)20(32-19(16)21(29)31-6)26-22(30)25-18-12-17(23(3,4)5)27-28(18)15-10-8-14(24)9-11-15/h8-12H,7H2,1-6H3,(H2,25,26,30)
InChIKeyMDJPXCSEUQTMEK-UHFFFAOYSA-N
XLogP5.67
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate (CID 142949998) is methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate is CCc1c(C(=O)OC)sc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)c1C.
What is the InChIKey of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is MDJPXCSEUQTMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-7-16-13(2)20(32-19(16)21(29)31-6)26-22(30)25-18-12-17(23(3,4)5)27-28(18)15-10-8-14(24)9-11-15/h8-12H,7H2,1-6H3,(H2,25,26,30).
What are the key properties of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate?
methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 142949998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).