methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate

C20H21FN4O3S — CID 17183455

IUPACmethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C
InChIInChI=1S/C20H21FN4O3S/c1-11-9-15(19(26)28-4)18(29-11)23-20(27)22-17-12(2)24-25(13(17)3)10-14-7-5-6-8-16(14)21/h5-9H,10H2,1-4H3,(H2,22,23,27)
InChIKeyMBPJGNUZTGOLPB-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.49
Rot. Bonds5

About methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate

methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate (PubChem CID 17183455) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate
PubChem CID17183455
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Namemethyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C
InChIInChI=1S/C20H21FN4O3S/c1-11-9-15(19(26)28-4)18(29-11)23-20(27)22-17-12(2)24-25(13(17)3)10-14-7-5-6-8-16(14)21/h5-9H,10H2,1-4H3,(H2,22,23,27)
InChIKeyMBPJGNUZTGOLPB-UHFFFAOYSA-N
XLogP4.49
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate (CID 17183455) is methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C.
What is the InChIKey of methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is MBPJGNUZTGOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-11-9-15(19(26)28-4)18(29-11)23-20(27)22-17-12(2)24-25(13(17)3)10-14-7-5-6-8-16(14)21/h5-9H,10H2,1-4H3,(H2,22,23,27).
What are the key properties of methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 17183455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).