1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

C21H18N4O3S — CID 112836005

IUPAC1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C21H18N4O3S/c1-14-17-11-19(20(26)22-12-16-9-5-6-10-18(16)25(27)28)29-21(17)24(23-14)13-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,22,26)
InChIKeyFBHITNYRVIZKHX-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.29
Rot. Bonds6

About 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112836005) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID112836005
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C21H18N4O3S/c1-14-17-11-19(20(26)22-12-16-9-5-6-10-18(16)25(27)28)29-21(17)24(23-14)13-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,22,26)
InChIKeyFBHITNYRVIZKHX-UHFFFAOYSA-N
XLogP4.29
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 9050180
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
1-benzyl-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 112819675
1-benzyl-N-[2-(dimethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 18778103
methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771
1-benzyl-N-[2-(diethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17442326
1-benzyl-N-(4,4-difluoro-3-hydroxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 146108586
1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112842193
1-benzyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24503097
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8797532
1-benzyl-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 24560325
1-benzyl-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112836143

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 112836005) is 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2)c2sc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is FBHITNYRVIZKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-14-17-11-19(20(26)22-12-16-9-5-6-10-18(16)25(27)28)29-21(17)24(23-14)13-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,22,26).
What are the key properties of 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-N-[(2-nitrophenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112836005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).