methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate

C20H20ClN3O3S — CID 112809189

IUPACmethyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C20H20ClN3O3S/c1-12-15-10-17(18(25)23-9-3-4-16(23)20(26)27-2)28-19(15)24(22-12)11-13-5-7-14(21)8-6-13/h5-8,10,16H,3-4,9,11H2,1-2H3
InChIKeyJXBATJZQJCPNEK-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.89
Rot. Bonds4

About methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 112809189) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate
PubChem CID112809189
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Namemethyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C20H20ClN3O3S/c1-12-15-10-17(18(25)23-9-3-4-16(23)20(26)27-2)28-19(15)24(22-12)11-13-5-7-14(21)8-6-13/h5-8,10,16H,3-4,9,11H2,1-2H3
InChIKeyJXBATJZQJCPNEK-UHFFFAOYSA-N
XLogP3.89
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55670424
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide
CID 55677976
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 95139926
1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 112822220
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 25296363
1-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355588
(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2526960
[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 154835011
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate (CID 112809189) is methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1.
What is the InChIKey of methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is JXBATJZQJCPNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-12-15-10-17(18(25)23-9-3-4-16(23)20(26)27-2)28-19(15)24(22-12)11-13-5-7-14(21)8-6-13/h5-8,10,16H,3-4,9,11H2,1-2H3.
What are the key properties of methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 417.92 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 112809189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).