2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide

C12H19ClN4O3 — CID 19529283

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C12H19ClN4O3/c1-3-4-5-6-7-14-10(18)8-16-9(2)11(13)12(15-16)17(19)20/h3-8H2,1-2H3,(H,14,18)
InChIKeyAPYBZPNRXYFQRN-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.45
Rot. Bonds8

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide (PubChem CID 19529283) has the molecular formula C12H19ClN4O3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide
PubChem CID19529283
Molecular FormulaC12H19ClN4O3
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C12H19ClN4O3/c1-3-4-5-6-7-14-10(18)8-16-9(2)11(13)12(15-16)17(19)20/h3-8H2,1-2H3,(H,14,18)
InChIKeyAPYBZPNRXYFQRN-UHFFFAOYSA-N
XLogP2.45
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide (CID 19529283) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide is CCCCCCNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide?
The InChIKey is APYBZPNRXYFQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O3/c1-3-4-5-6-7-14-10(18)8-16-9(2)11(13)12(15-16)17(19)20/h3-8H2,1-2H3,(H,14,18).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide has a molecular weight of 302.76 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-hexylacetamide is sourced from PubChem (CID 19529283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).