[(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C17H13Cl2N3O2S — CID 8633541

IUPAC[(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O[C@@H](C)C#N)cc12
InChIInChI=1S/C17H13Cl2N3O2S/c1-9(7-20)24-17(23)15-6-13-10(2)21-22(16(13)25-15)8-11-3-4-12(18)5-14(11)19/h3-6,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyIRHHBQIWCNURST-VIFPVBQESA-N
MW394.28 g/mol
LogP4.83
Rot. Bonds4

About [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 8633541) has the molecular formula C17H13Cl2N3O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID8633541
Molecular FormulaC17H13Cl2N3O2S
Molecular Weight394.28 g/mol
Exact Mass393.01
IUPAC Name[(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O[C@@H](C)C#N)cc12
InChIInChI=1S/C17H13Cl2N3O2S/c1-9(7-20)24-17(23)15-6-13-10(2)21-22(16(13)25-15)8-11-3-4-12(18)5-14(11)19/h3-6,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyIRHHBQIWCNURST-VIFPVBQESA-N
XLogP4.83
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633544
1-[(2,4-dichlorophenyl)methyl]-N-(2-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78800112
1-[(2,4-dichlorophenyl)methyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26585562
1-[(2,4-dichlorophenyl)methyl]-N-ethoxy-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17459649
ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate
CID 46652645
1-[(2,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24502554
methyl 3-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]propanoate
CID 26923780
1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78795896
[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56543726
3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 112821794
[(1R)-1-cyanoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553537
2-(2,4-dichlorophenoxy)ethyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5108238

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 8633541) is [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O[C@@H](C)C#N)cc12.
What is the InChIKey of [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is IRHHBQIWCNURST-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S/c1-9(7-20)24-17(23)15-6-13-10(2)21-22(16(13)25-15)8-11-3-4-12(18)5-14(11)19/h3-6,9H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 394.28 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 8633541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).