methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate

C17H15BrN2O2S — CID 68760433

IUPACmethyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2cn(Cc3ccccc3)nc2Br)s1
InChIInChI=1S/C17H15BrN2O2S/c1-11-8-14(17(21)22-2)23-15(11)13-10-20(19-16(13)18)9-12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyNWDPCNIDNDEALB-UHFFFAOYSA-N
MW391.29 g/mol
LogP4.52
Rot. Bonds4

About methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate

methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate (PubChem CID 68760433) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate
PubChem CID68760433
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Namemethyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2cn(Cc3ccccc3)nc2Br)s1
InChIInChI=1S/C17H15BrN2O2S/c1-11-8-14(17(21)22-2)23-15(11)13-10-20(19-16(13)18)9-12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyNWDPCNIDNDEALB-UHFFFAOYSA-N
XLogP4.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate (CID 68760433) is methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate is COC(=O)c1cc(C)c(-c2cn(Cc3ccccc3)nc2Br)s1.
What is the InChIKey of methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate?
The InChIKey is NWDPCNIDNDEALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-11-8-14(17(21)22-2)23-15(11)13-10-20(19-16(13)18)9-12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate?
methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate has a molecular weight of 391.29 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 68760433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).