2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide

C9H13N5O5 — CID 3104806

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C9H13N5O5/c1-3-4-10-7(15)5-12-6(2)8(13(16)17)9(11-12)14(18)19/h3-5H2,1-2H3,(H,10,15)
InChIKeyFUSCPAYEVDILGI-UHFFFAOYSA-N
MW271.23 g/mol
LogP0.53
Rot. Bonds6

About 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide

2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide (PubChem CID 3104806) has the molecular formula C9H13N5O5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide
PubChem CID3104806
Molecular FormulaC9H13N5O5
Molecular Weight271.23 g/mol
Exact Mass271.09
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C9H13N5O5/c1-3-4-10-7(15)5-12-6(2)8(13(16)17)9(11-12)14(18)19/h3-5H2,1-2H3,(H,10,15)
InChIKeyFUSCPAYEVDILGI-UHFFFAOYSA-N
XLogP0.53
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.53
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 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide (CID 3104806) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide is CCCNC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide?
The InChIKey is FUSCPAYEVDILGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O5/c1-3-4-10-7(15)5-12-6(2)8(13(16)17)9(11-12)14(18)19/h3-5H2,1-2H3,(H,10,15).
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide has a molecular weight of 271.23 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-propylacetamide is sourced from PubChem (CID 3104806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).