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

C21H22ClFN4O3S — CID 11225068

IUPACmethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)c(C)c1Cl
InChIInChI=1S/C21H22ClFN4O3S/c1-11-16(22)17(19(28)30-5)31-18(11)25-20(29)24-15-10-14(21(2,3)4)26-27(15)13-8-6-12(23)7-9-13/h6-10H,1-5H3,(H2,24,25,29)
InChIKeyOCIGQWJBGYJCOH-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.76
Rot. Bonds4

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

methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate (PubChem CID 11225068) has the molecular formula C21H22ClFN4O3S and a molecular weight of 464.95 g/mol. Its IUPAC name is methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate
PubChem CID11225068
Molecular FormulaC21H22ClFN4O3S
Molecular Weight464.95 g/mol
Exact Mass464.11
IUPAC Namemethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)c(C)c1Cl
InChIInChI=1S/C21H22ClFN4O3S/c1-11-16(22)17(19(28)30-5)31-18(11)25-20(29)24-15-10-14(21(2,3)4)26-27(15)13-8-6-12(23)7-9-13/h6-10H,1-5H3,(H2,24,25,29)
InChIKeyOCIGQWJBGYJCOH-UHFFFAOYSA-N
XLogP5.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.76
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-chloro-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate (CID 11225068) is methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)c(C)c1Cl.
What is the InChIKey of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate?
The InChIKey is OCIGQWJBGYJCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3S/c1-11-16(22)17(19(28)30-5)31-18(11)25-20(29)24-15-10-14(21(2,3)4)26-27(15)13-8-6-12(23)7-9-13/h6-10H,1-5H3,(H2,24,25,29).
What are the key properties of methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate?
methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-chloro-4-methylthiophene-2-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 5.76, 4 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-chloro-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 11225068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).