methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C18H19BrF3N3O3S — CID 1022887

IUPACmethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CCCCC2
InChIInChI=1S/C18H19BrF3N3O3S/c1-9-14(19)15(18(20,21)22)24-25(9)8-12(26)23-16-13(17(27)28-2)10-6-4-3-5-7-11(10)29-16/h3-8H2,1-2H3,(H,23,26)
InChIKeyMRWNQPBXVXGZLS-UHFFFAOYSA-N
MW494.33 g/mol
LogP4.73
Rot. Bonds4

About methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 1022887) has the molecular formula C18H19BrF3N3O3S and a molecular weight of 494.33 g/mol. Its IUPAC name is methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID1022887
Molecular FormulaC18H19BrF3N3O3S
Molecular Weight494.33 g/mol
Exact Mass493.03
IUPAC Namemethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CCCCC2
InChIInChI=1S/C18H19BrF3N3O3S/c1-9-14(19)15(18(20,21)22)24-25(9)8-12(26)23-16-13(17(27)28-2)10-6-4-3-5-7-11(10)29-16/h3-8H2,1-2H3,(H,23,26)
InChIKeyMRWNQPBXVXGZLS-UHFFFAOYSA-N
XLogP4.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 1022887) is methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is MRWNQPBXVXGZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N3O3S/c1-9-14(19)15(18(20,21)22)24-25(9)8-12(26)23-16-13(17(27)28-2)10-6-4-3-5-7-11(10)29-16/h3-8H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 494.33 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1022887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).