1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C22H20ClN5O2S2 — CID 55670424

IUPAC1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCCC3C(=O)Nc3nccs3)cc12
InChIInChI=1S/C22H20ClN5O2S2/c1-13-16-11-18(32-21(16)28(26-13)12-14-4-6-15(23)7-5-14)20(30)27-9-2-3-17(27)19(29)25-22-24-8-10-31-22/h4-8,10-11,17H,2-3,9,12H2,1H3,(H,24,25,29)
InChIKeyAORLAGACXLLCFA-UHFFFAOYSA-N
MW486.02 g/mol
LogP4.81
Rot. Bonds5

About 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 55670424) has the molecular formula C22H20ClN5O2S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID55670424
Molecular FormulaC22H20ClN5O2S2
Molecular Weight486.02 g/mol
Exact Mass485.07
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCCC3C(=O)Nc3nccs3)cc12
InChIInChI=1S/C22H20ClN5O2S2/c1-13-16-11-18(32-21(16)28(26-13)12-14-4-6-15(23)7-5-14)20(30)27-9-2-3-17(27)19(29)25-22-24-8-10-31-22/h4-8,10-11,17H,2-3,9,12H2,1H3,(H,24,25,29)
InChIKeyAORLAGACXLLCFA-UHFFFAOYSA-N
XLogP4.81
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 8762600
methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate
CID 112809189
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040229
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864864
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
1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864862
1-(2-bromo-5-chlorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78865044
1-(4-chlorophenyl)-3-methyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 40651727
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 55670424) is 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCCC3C(=O)Nc3nccs3)cc12.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is AORLAGACXLLCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S2/c1-13-16-11-18(32-21(16)28(26-13)12-14-4-6-15(23)7-5-14)20(30)27-9-2-3-17(27)19(29)25-22-24-8-10-31-22/h4-8,10-11,17H,2-3,9,12H2,1H3,(H,24,25,29).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55670424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).