methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate

C16H12Cl2N2O2S — CID 68762645

IUPACmethyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccccc3)nc2Cl)c(Cl)s1
InChIInChI=1S/C16H12Cl2N2O2S/c1-22-16(21)13-7-11(15(18)23-13)12-9-20(19-14(12)17)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyISQWSWQMTUDAHC-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.75
Rot. Bonds4

About methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate

methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate (PubChem CID 68762645) has the molecular formula C16H12Cl2N2O2S and a molecular weight of 367.26 g/mol. Its IUPAC name is methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate
PubChem CID68762645
Molecular FormulaC16H12Cl2N2O2S
Molecular Weight367.26 g/mol
Exact Mass366.00
IUPAC Namemethyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccccc3)nc2Cl)c(Cl)s1
InChIInChI=1S/C16H12Cl2N2O2S/c1-22-16(21)13-7-11(15(18)23-13)12-9-20(19-14(12)17)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyISQWSWQMTUDAHC-UHFFFAOYSA-N
XLogP4.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate
CID 68761823
methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate
CID 68760433
methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate
CID 68761878
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 2-benzylindazole-4-carboxylate
CID 90133630
1-benzyl-3-chloro-5-methoxypyridazin-4-one
CID 86686560
methyl 1-benzyl-4-methylimidazole-2-carboxylate
CID 11470254
methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69197930
methyl 5-ethyl-4-phenylthiophene-2-carboxylate
CID 58438730
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823
methyl 5-chloro-4-fluorothiophene-2-carboxylate
CID 121232058

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate?
The IUPAC name of methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate (CID 68762645) is methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate is COC(=O)c1cc(-c2cn(Cc3ccccc3)nc2Cl)c(Cl)s1.
What is the InChIKey of methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate?
The InChIKey is ISQWSWQMTUDAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2S/c1-22-16(21)13-7-11(15(18)23-13)12-9-20(19-14(12)17)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate?
methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate has a molecular weight of 367.26 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 68762645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).