1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide

C21H18Cl2N4OS — CID 25392243

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCCc3cccnc3)cc12
InChIInChI=1S/C21H18Cl2N4OS/c1-13-17-10-19(20(28)25-8-6-14-3-2-7-24-11-14)29-21(17)27(26-13)12-15-4-5-16(22)9-18(15)23/h2-5,7,9-11H,6,8,12H2,1H3,(H,25,28)
InChIKeyYZAUITNZTVNXED-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.13
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide

1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 25392243) has the molecular formula C21H18Cl2N4OS and a molecular weight of 445.38 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID25392243
Molecular FormulaC21H18Cl2N4OS
Molecular Weight445.38 g/mol
Exact Mass444.06
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCCc3cccnc3)cc12
InChIInChI=1S/C21H18Cl2N4OS/c1-13-17-10-19(20(28)25-8-6-14-3-2-7-24-11-14)29-21(17)27(26-13)12-15-4-5-16(22)9-18(15)23/h2-5,7,9-11H,6,8,12H2,1H3,(H,25,28)
InChIKeyYZAUITNZTVNXED-UHFFFAOYSA-N
XLogP5.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78795896
1-[(2,4-dichlorophenyl)methyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26585562
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-(2-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78800112
1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(3-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 35031290
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-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674
N-(3-aminopropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119406494
N-[(2,4-dichlorophenyl)methyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 26018814

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 25392243) is 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCCc3cccnc3)cc12.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is YZAUITNZTVNXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4OS/c1-13-17-10-19(20(28)25-8-6-14-3-2-7-24-11-14)29-21(17)27(26-13)12-15-4-5-16(22)9-18(15)23/h2-5,7,9-11H,6,8,12H2,1H3,(H,25,28).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide?
1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 445.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 25392243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).