1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C20H21ClN6OS — CID 86935578

IUPAC1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1cnnc1CCNC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1
InChIInChI=1S/C20H21ClN6OS/c1-3-26-12-23-24-18(26)8-9-22-19(28)17-10-15-13(2)25-27(20(15)29-17)11-14-6-4-5-7-16(14)21/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,22,28)
InChIKeyVHVUAQCRTBTMPJ-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.69
Rot. Bonds7

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

1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 86935578) has the molecular formula C20H21ClN6OS and a molecular weight of 428.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID86935578
Molecular FormulaC20H21ClN6OS
Molecular Weight428.95 g/mol
Exact Mass428.12
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1cnnc1CCNC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1
InChIInChI=1S/C20H21ClN6OS/c1-3-26-12-23-24-18(26)8-9-22-19(28)17-10-15-13(2)25-27(20(15)29-17)11-14-6-4-5-7-16(14)21/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,22,28)
InChIKeyVHVUAQCRTBTMPJ-UHFFFAOYSA-N
XLogP3.69
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-chlorophenyl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 86906254
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119502821
1-[(2-chlorophenyl)methyl]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55484006
N-(3-aminobutyl)-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119498006
methyl 6-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]hexanoate
CID 27744729
1-[(2-chlorophenyl)methyl]-N-(2-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26584624
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-[(2,4-dichlorophenyl)methyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26585562
ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 24574739
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-(3-hydroxypropyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78795896

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 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) is 1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CCn1cnnc1CCNC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is VHVUAQCRTBTMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6OS/c1-3-26-12-23-24-18(26)8-9-22-19(28)17-10-15-13(2)25-27(20(15)29-17)11-14-6-4-5-7-16(14)21/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,22,28).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 428.95 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 86935578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).