N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide

C18H19N11O5 — CID 67755490

IUPACN-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide
SMILESCN(CCC#N)C(=O)n1ccc(N(C)C(=O)n2ccc(N(C)C(=O)c3ncc([N+](=O)[O-])[nH]3)n2)n1
InChIInChI=1S/C18H19N11O5/c1-24(8-4-7-19)17(31)27-9-6-13(23-27)26(3)18(32)28-10-5-12(22-28)25(2)16(30)15-20-11-14(21-15)29(33)34/h5-6,9-11H,4,8H2,1-3H3,(H,20,21)
InChIKeySKDQQBWJTGONFM-UHFFFAOYSA-N
MW469.42 g/mol
LogP0.91
Rot. Bonds6

About N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide

N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide (PubChem CID 67755490) has the molecular formula C18H19N11O5 and a molecular weight of 469.42 g/mol. Its IUPAC name is N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide
PubChem CID67755490
Molecular FormulaC18H19N11O5
Molecular Weight469.42 g/mol
Exact Mass469.16
IUPAC NameN-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide
SMILESCN(CCC#N)C(=O)n1ccc(N(C)C(=O)n2ccc(N(C)C(=O)c3ncc([N+](=O)[O-])[nH]3)n2)n1
InChIInChI=1S/C18H19N11O5/c1-24(8-4-7-19)17(31)27-9-6-13(23-27)26(3)18(32)28-10-5-12(22-28)25(2)16(30)15-20-11-14(21-15)29(33)34/h5-6,9-11H,4,8H2,1-3H3,(H,20,21)
InChIKeySKDQQBWJTGONFM-UHFFFAOYSA-N
XLogP0.91
TPSA192.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-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

N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5297076
N-[3-(1H-imidazol-1-yl)propyl]-3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5299771
N-(1H-imidazol-2-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 55027887
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitropyrazol-1-yl)acetamide
CID 63938690
N-(1H-imidazol-2-ylmethyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 64213171
N-[2-(1H-imidazol-2-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 115668368
N-[1-(1H-imidazol-2-yl)propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 116336875
N-[1-(1H-imidazol-2-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 116337648
N-[3-(1H-imidazol-2-yl)propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 116338650

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide?
The IUPAC name of N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide (CID 67755490) is N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide.
What is the SMILES notation for N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide?
The canonical SMILES for N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide is CN(CCC#N)C(=O)n1ccc(N(C)C(=O)n2ccc(N(C)C(=O)c3ncc([N+](=O)[O-])[nH]3)n2)n1.
What is the InChIKey of N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide?
The InChIKey is SKDQQBWJTGONFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N11O5/c1-24(8-4-7-19)17(31)27-9-6-13(23-27)26(3)18(32)28-10-5-12(22-28)25(2)16(30)15-20-11-14(21-15)29(33)34/h5-6,9-11H,4,8H2,1-3H3,(H,20,21).
What are the key properties of N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide?
N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide has a molecular weight of 469.42 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-cyanoethyl(methyl)carbamoyl]pyrazol-3-yl]-N-methyl-3-[methyl-(5-nitro-1H-imidazole-2-carbonyl)amino]pyrazole-1-carboxamide is sourced from PubChem (CID 67755490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).