1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C17H17Cl2N3O2S — CID 78795896

IUPAC1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCCCO)cc12
InChIInChI=1S/C17H17Cl2N3O2S/c1-10-13-8-15(16(24)20-5-2-6-23)25-17(13)22(21-10)9-11-3-4-12(18)7-14(11)19/h3-4,7-8,23H,2,5-6,9H2,1H3,(H,20,24)
InChIKeyDHTLNGQXJTVESF-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.87
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 78795896) has the molecular formula C17H17Cl2N3O2S and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID78795896
Molecular FormulaC17H17Cl2N3O2S
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCCCO)cc12
InChIInChI=1S/C17H17Cl2N3O2S/c1-10-13-8-15(16(24)20-5-2-6-23)25-17(13)22(21-10)9-11-3-4-12(18)7-14(11)19/h3-4,7-8,23H,2,5-6,9H2,1H3,(H,20,24)
InChIKeyDHTLNGQXJTVESF-UHFFFAOYSA-N
XLogP3.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24502554
1-[(2,4-dichlorophenyl)methyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26585562
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-(2-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78800112
1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 25392243
1-[(2,4-dichlorophenyl)methyl]-N-ethoxy-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17459649
N-(3-aminopropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119406494
ethyl N-[[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]carbamate
CID 46652645
1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(3-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 35031290
N-[(2,4-dichlorophenyl)methyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 26018814
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate
CID 27744729

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 78795896) is 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCCCO)cc12.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is DHTLNGQXJTVESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S/c1-10-13-8-15(16(24)20-5-2-6-23)25-17(13)22(21-10)9-11-3-4-12(18)7-14(11)19/h3-4,7-8,23H,2,5-6,9H2,1H3,(H,20,24).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 398.32 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 78795896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).