N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine

C13H25N5O2 — CID 79659885

IUPACN',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N(C)CC(C)(C)CN
InChIInChI=1S/C13H25N5O2/c1-6-7-17-12(11(18(19)20)10(2)15-17)16(5)9-13(3,4)8-14/h6-9,14H2,1-5H3
InChIKeyVLOMZKNLHAVWPF-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.93
Rot. Bonds7

About N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine

N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine (PubChem CID 79659885) has the molecular formula C13H25N5O2 and a molecular weight of 283.38 g/mol. Its IUPAC name is N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine
PubChem CID79659885
Molecular FormulaC13H25N5O2
Molecular Weight283.38 g/mol
Exact Mass283.20
IUPAC NameN',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N(C)CC(C)(C)CN
InChIInChI=1S/C13H25N5O2/c1-6-7-17-12(11(18(19)20)10(2)15-17)16(5)9-13(3,4)8-14/h6-9,14H2,1-5H3
InChIKeyVLOMZKNLHAVWPF-UHFFFAOYSA-N
XLogP1.93
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine?
The IUPAC name of N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine (CID 79659885) is N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine.
What is the SMILES notation for N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine?
The canonical SMILES for N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine is CCCn1nc(C)c([N+](=O)[O-])c1N(C)CC(C)(C)CN.
What is the InChIKey of N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine?
The InChIKey is VLOMZKNLHAVWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2/c1-6-7-17-12(11(18(19)20)10(2)15-17)16(5)9-13(3,4)8-14/h6-9,14H2,1-5H3.
What are the key properties of N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine?
N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine has a molecular weight of 283.38 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 79659885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).