1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine

C10H18N4O2 — CID 43554190

IUPAC1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine
SMILESCCC(CC)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C10H18N4O2/c1-5-8(6-2)11-10-9(14(15)16)7(3)12-13(10)4/h8,11H,5-6H2,1-4H3
InChIKeyHBKVBTAOVPBFLQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.24
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine

1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine (PubChem CID 43554190) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine
PubChem CID43554190
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine
SMILESCCC(CC)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C10H18N4O2/c1-5-8(6-2)11-10-9(14(15)16)7(3)12-13(10)4/h8,11H,5-6H2,1-4H3
InChIKeyHBKVBTAOVPBFLQ-UHFFFAOYSA-N
XLogP2.24
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine (CID 43554190) is 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine is CCC(CC)Nc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine?
The InChIKey is HBKVBTAOVPBFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-5-8(6-2)11-10-9(14(15)16)7(3)12-13(10)4/h8,11H,5-6H2,1-4H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine?
1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine has a molecular weight of 226.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-pentan-3-ylpyrazol-5-amine is sourced from PubChem (CID 43554190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).