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

C22H22FN5O3S — CID 11751430

IUPACmethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)c(C#N)c1C
InChIInChI=1S/C22H22FN5O3S/c1-12-15(11-24)19(32-18(12)20(29)31-5)26-21(30)25-17-10-16(22(2,3)4)27-28(17)14-8-6-13(23)7-9-14/h6-10H,1-5H3,(H2,25,26,30)
InChIKeyYUDTWQIYMODSCJ-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.98
Rot. Bonds4

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

methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 11751430) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID11751430
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Namemethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)c(C#N)c1C
InChIInChI=1S/C22H22FN5O3S/c1-12-15(11-24)19(32-18(12)20(29)31-5)26-21(30)25-17-10-16(22(2,3)4)27-28(17)14-8-6-13(23)7-9-14/h6-10H,1-5H3,(H2,25,26,30)
InChIKeyYUDTWQIYMODSCJ-UHFFFAOYSA-N
XLogP4.98
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate (CID 11751430) is methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)c(C#N)c1C.
What is the InChIKey of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is YUDTWQIYMODSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-12-15(11-24)19(32-18(12)20(29)31-5)26-21(30)25-17-10-16(22(2,3)4)27-28(17)14-8-6-13(23)7-9-14/h6-10H,1-5H3,(H2,25,26,30).
What are the key properties of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 455.52 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 11751430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).