N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide

C13H17ClN6O3 — CID 19460615

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N(C)Cc2c(Cl)cnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN6O3/c1-9-11(20(22)23)8-19(16-9)5-4-13(21)17(2)7-12-10(14)6-15-18(12)3/h6,8H,4-5,7H2,1-3H3
InChIKeyNZAGBQKAYDYVNL-UHFFFAOYSA-N
MW340.77 g/mol
LogP1.54
Rot. Bonds6

About N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19460615) has the molecular formula C13H17ClN6O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19460615
Molecular FormulaC13H17ClN6O3
Molecular Weight340.77 g/mol
Exact Mass340.11
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)N(C)Cc2c(Cl)cnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN6O3/c1-9-11(20(22)23)8-19(16-9)5-4-13(21)17(2)7-12-10(14)6-15-18(12)3/h6,8H,4-5,7H2,1-3H3
InChIKeyNZAGBQKAYDYVNL-UHFFFAOYSA-N
XLogP1.54
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.54
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylbutanamide
CID 19460723
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide
CID 19460595
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19460511
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19464597
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 19558433
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19460602
N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539994
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-chloropyrazol-1-yl)-N-methylpropanamide
CID 19458490
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278061
3-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018422
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135748085
3-(4-chloro-3-methylpyrazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylpropanamide
CID 19558392

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19460615) is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)N(C)Cc2c(Cl)cnn2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is NZAGBQKAYDYVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O3/c1-9-11(20(22)23)8-19(16-9)5-4-13(21)17(2)7-12-10(14)6-15-18(12)3/h6,8H,4-5,7H2,1-3H3.
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 340.77 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19460615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).