N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide

C17H17N7O4 — CID 19408910

IUPACN,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C17H17N7O4/c1-18-17(26)15-14(10-22(2)21-15)20-16(25)12-5-3-11(4-6-12)8-23-9-13(7-19-23)24(27)28/h3-7,9-10H,8H2,1-2H3,(H,18,26)(H,20,25)
InChIKeyXZMPYZWUIRAKIE-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.18
Rot. Bonds6

About N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide

N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide (PubChem CID 19408910) has the molecular formula C17H17N7O4 and a molecular weight of 383.37 g/mol. Its IUPAC name is N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide
PubChem CID19408910
Molecular FormulaC17H17N7O4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC NameN,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C17H17N7O4/c1-18-17(26)15-14(10-22(2)21-15)20-16(25)12-5-3-11(4-6-12)8-23-9-13(7-19-23)24(27)28/h3-7,9-10H,8H2,1-2H3,(H,18,26)(H,20,25)
InChIKeyXZMPYZWUIRAKIE-UHFFFAOYSA-N
XLogP1.18
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1-methylpyrazol-3-yl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19405002
N,1-dimethyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxamide
CID 19564157
1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
CID 19396173
N-(2,5-dichlorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1225788
N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1014836
N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
CID 22305999
1-ethyl-N-methyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19555657
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19322693
4-[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410621
dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate
CID 4062963
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19282420

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide?
The IUPAC name of N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide (CID 19408910) is N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide?
The canonical SMILES for N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide is CNC(=O)c1nn(C)cc1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide?
The InChIKey is XZMPYZWUIRAKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4/c1-18-17(26)15-14(10-22(2)21-15)20-16(25)12-5-3-11(4-6-12)8-23-9-13(7-19-23)24(27)28/h3-7,9-10H,8H2,1-2H3,(H,18,26)(H,20,25).
What are the key properties of N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide?
N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide has a molecular weight of 383.37 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 19408910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).