methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate

C21H24ClN3O3S — CID 27744729

IUPACmethyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1
InChIInChI=1S/C21H24ClN3O3S/c1-14-16-12-18(20(27)23-11-7-3-4-10-19(26)28-2)29-21(16)25(24-14)13-15-8-5-6-9-17(15)22/h5-6,8-9,12H,3-4,7,10-11,13H2,1-2H3,(H,23,27)
InChIKeyKTDSNCYJVHABAS-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.57
Rot. Bonds9

About methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate

methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate (PubChem CID 27744729) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate
PubChem CID27744729
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Namemethyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1
InChIInChI=1S/C21H24ClN3O3S/c1-14-16-12-18(20(27)23-11-7-3-4-10-19(26)28-2)29-21(16)25(24-14)13-15-8-5-6-9-17(15)22/h5-6,8-9,12H,3-4,7,10-11,13H2,1-2H3,(H,23,27)
InChIKeyKTDSNCYJVHABAS-UHFFFAOYSA-N
XLogP4.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
methyl 3-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]propanoate
CID 26923780
methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498006
1-[(2,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24502554
1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78795896
1-[(2-chlorophenyl)methyl]-N-(2-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26584624
1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 86935578
N-[(2S)-1-aminopropan-2-yl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120507373
N-(1-amino-2-methylpropan-2-yl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119523822
1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112842193
ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 24574739

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate (CID 27744729) is methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1.
What is the InChIKey of methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate?
The InChIKey is KTDSNCYJVHABAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-14-16-12-18(20(27)23-11-7-3-4-10-19(26)28-2)29-21(16)25(24-14)13-15-8-5-6-9-17(15)22/h5-6,8-9,12H,3-4,7,10-11,13H2,1-2H3,(H,23,27).
What are the key properties of methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate?
methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate has a molecular weight of 433.96 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate is sourced from PubChem (CID 27744729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).