N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

C16H12N8O5 — CID 19530055

IUPACN-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C16H12N8O5/c1-10-14(23(26)27)16(24(28)29)20-21(10)9-13(25)19-15-11(7-17)8-18-22(15)12-5-3-2-4-6-12/h2-6,8H,9H2,1H3,(H,19,25)
InChIKeyDANOZINZXYNOTN-UHFFFAOYSA-N
MW396.32 g/mol
LogP1.70
Rot. Bonds6

About N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 19530055) has the molecular formula C16H12N8O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID19530055
Molecular FormulaC16H12N8O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC NameN-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C16H12N8O5/c1-10-14(23(26)27)16(24(28)29)20-21(10)9-13(25)19-15-11(7-17)8-18-22(15)12-5-3-2-4-6-12/h2-6,8H,9H2,1H3,(H,19,25)
InChIKeyDANOZINZXYNOTN-UHFFFAOYSA-N
XLogP1.70
TPSA174.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-(4-cyano-1-phenylpyrazol-5-yl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530657
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide
CID 19523494
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519557
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16961708
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 24521100
N-(4-cyano-1-phenylpyrazol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281708
N-(4-cyano-1-phenylpyrazol-5-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474111
N-(2-cyanophenyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524355
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19551877
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(2,3-dihydroindol-1-yl)acetamide
CID 47811081
N-(4-cyano-1-methylpyrazol-5-yl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530683
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 19465268

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 19530055) is N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1c(C#N)cnn1-c1ccccc1.
What is the InChIKey of N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is DANOZINZXYNOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8O5/c1-10-14(23(26)27)16(24(28)29)20-21(10)9-13(25)19-15-11(7-17)8-18-22(15)12-5-3-2-4-6-12/h2-6,8H,9H2,1H3,(H,19,25).
What are the key properties of N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 396.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19530055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).