N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide

C20H25N5O3S — CID 999051

IUPACN-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)n1
InChIInChI=1S/C20H25N5O3S/c1-24-13-16(25(27)28)18(23-24)19(26)22-20-15(12-21)14-10-8-6-4-2-3-5-7-9-11-17(14)29-20/h13H,2-11H2,1H3,(H,22,26)
InChIKeyXIHMKDWVGGUCST-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.73
Rot. Bonds3

About N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide

N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 999051) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID999051
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)n1
InChIInChI=1S/C20H25N5O3S/c1-24-13-16(25(27)28)18(23-24)19(26)22-20-15(12-21)14-10-8-6-4-2-3-5-7-9-11-17(14)29-20/h13H,2-11H2,1H3,(H,22,26)
InChIKeyXIHMKDWVGGUCST-UHFFFAOYSA-N
XLogP4.73
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19263907
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474791
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
CID 4586615
1-methyl-4-nitro-N-[3-(pyridine-3-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrazole-3-carboxamide
CID 154800440
4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide
CID 5051359
4-chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-nitrobenzamide
CID 4286099
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 71944738
1-(2-aminoethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)imidazole-4-carboxamide
CID 107497766
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030507
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265723
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-1-methylpyrazole-3-carboxamide
CID 1105452

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 999051) is N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)n1.
What is the InChIKey of N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is XIHMKDWVGGUCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-24-13-16(25(27)28)18(23-24)19(26)22-20-15(12-21)14-10-8-6-4-2-3-5-7-9-11-17(14)29-20/h13H,2-11H2,1H3,(H,22,26).
What are the key properties of N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 999051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).