N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide

C15H21ClN6O3 — CID 19535955

IUPACN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide
SMILESCCn1cc(Cl)c(CN(C)C(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C15H21ClN6O3/c1-6-20-7-12(16)13(18-20)8-19(5)15(23)11(4)21-10(3)14(22(24)25)9(2)17-21/h7,11H,6,8H2,1-5H3
InChIKeyXOSUSVMSXRUSJA-UHFFFAOYSA-N
MW368.83 g/mol
LogP2.50
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide (PubChem CID 19535955) has the molecular formula C15H21ClN6O3 and a molecular weight of 368.83 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide
PubChem CID19535955
Molecular FormulaC15H21ClN6O3
Molecular Weight368.83 g/mol
Exact Mass368.14
IUPAC NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide
SMILESCCn1cc(Cl)c(CN(C)C(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)n1
InChIInChI=1S/C15H21ClN6O3/c1-6-20-7-12(16)13(18-20)8-19(5)15(23)11(4)21-10(3)14(22(24)25)9(2)17-21/h7,11H,6,8H2,1-5H3
InChIKeyXOSUSVMSXRUSJA-UHFFFAOYSA-N
XLogP2.50
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 52.50
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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methylpropanamide
CID 19536059
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19536077
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 19536054
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(3-methylpyrazol-1-yl)propanamide
CID 19536035
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19536072
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19528489
4-chloro-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278138
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1,5-trimethylpyrazole-4-carboxamide
CID 19477826
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
CID 19478631
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,3-dimethylbenzamide
CID 19450031

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide (CID 19535955) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide is CCn1cc(Cl)c(CN(C)C(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide?
The InChIKey is XOSUSVMSXRUSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6O3/c1-6-20-7-12(16)13(18-20)8-19(5)15(23)11(4)21-10(3)14(22(24)25)9(2)17-21/h7,11H,6,8H2,1-5H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide?
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide has a molecular weight of 368.83 g/mol, XLogP of 2.50, 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-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 19535955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).