N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide

C13H17ClN6O3 — CID 19296913

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Cl)c1CNC(=O)C(C)n1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17ClN6O3/c1-4-18-12(10(14)5-16-18)6-15-13(21)9(3)19-8(2)11(7-17-19)20(22)23/h5,7,9H,4,6H2,1-3H3,(H,15,21)
InChIKeyPNJJTHXUONTFHH-UHFFFAOYSA-N
MW340.77 g/mol
LogP1.85
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19296913) has the molecular formula C13H17ClN6O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19296913
Molecular FormulaC13H17ClN6O3
Molecular Weight340.77 g/mol
Exact Mass340.11
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCn1ncc(Cl)c1CNC(=O)C(C)n1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17ClN6O3/c1-4-18-12(10(14)5-16-18)6-15-13(21)9(3)19-8(2)11(7-17-19)20(22)23/h5,7,9H,4,6H2,1-3H3,(H,15,21)
InChIKeyPNJJTHXUONTFHH-UHFFFAOYSA-N
XLogP1.85
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.85
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 19296913) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide is CCn1ncc(Cl)c1CNC(=O)C(C)n1ncc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is PNJJTHXUONTFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O3/c1-4-18-12(10(14)5-16-18)6-15-13(21)9(3)19-8(2)11(7-17-19)20(22)23/h5,7,9H,4,6H2,1-3H3,(H,15,21).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 340.77 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19296913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).