N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine

C13H22N4O4 — CID 107389340

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC1COC(C)(C)O1
InChIInChI=1S/C13H22N4O4/c1-5-6-16-12(11(17(18)19)9(2)15-16)14-7-10-8-20-13(3,4)21-10/h10,14H,5-8H2,1-4H3
InChIKeyVTOWVWUELTTYDT-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.07
Rot. Bonds6

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine (PubChem CID 107389340) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
PubChem CID107389340
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC1COC(C)(C)O1
InChIInChI=1S/C13H22N4O4/c1-5-6-16-12(11(17(18)19)9(2)15-16)14-7-10-8-20-13(3,4)21-10/h10,14H,5-8H2,1-4H3
InChIKeyVTOWVWUELTTYDT-UHFFFAOYSA-N
XLogP2.07
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.07
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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine (CID 107389340) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NCC1COC(C)(C)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is VTOWVWUELTTYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-5-6-16-12(11(17(18)19)9(2)15-16)14-7-10-8-20-13(3,4)21-10/h10,14H,5-8H2,1-4H3.
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 298.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 107389340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).