N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide

C14H18BrN7O3 — CID 4773085

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)NN=Cc2c(Br)cnn2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18BrN7O3/c1-8(7-21-10(3)13(22(24)25)9(2)19-21)14(23)18-16-6-12-11(15)5-17-20(12)4/h5-6,8H,7H2,1-4H3,(H,18,23)
InChIKeyHURRABLYTAFXPO-UHFFFAOYSA-N
MW412.25 g/mol
LogP1.69
Rot. Bonds6

About N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide

N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide (PubChem CID 4773085) has the molecular formula C14H18BrN7O3 and a molecular weight of 412.25 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
PubChem CID4773085
Molecular FormulaC14H18BrN7O3
Molecular Weight412.25 g/mol
Exact Mass411.07
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)NN=Cc2c(Br)cnn2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18BrN7O3/c1-8(7-21-10(3)13(22(24)25)9(2)19-21)14(23)18-16-6-12-11(15)5-17-20(12)4/h5-6,8H,7H2,1-4H3,(H,18,23)
InChIKeyHURRABLYTAFXPO-UHFFFAOYSA-N
XLogP1.69
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-ethyl-5-methylpyrazol-4-yl)-2-methylpropanamide
CID 19562300
ethyl 5-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]-1-methylpyrazole-4-carboxylate
CID 19562329
N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19562331
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19562274
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 4866503
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19562131
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 4865180
N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562097
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(3-propan-2-yloxypropyl)propanamide
CID 19562358
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methylpropanamide
CID 19562367
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865264
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 3683262

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide (CID 4773085) is N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide is Cc1nn(CC(C)C(=O)NN=Cc2c(Br)cnn2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
The InChIKey is HURRABLYTAFXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN7O3/c1-8(7-21-10(3)13(22(24)25)9(2)19-21)14(23)18-16-6-12-11(15)5-17-20(12)4/h5-6,8H,7H2,1-4H3,(H,18,23).
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide has a molecular weight of 412.25 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methylideneamino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 4773085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).