1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine

C14H27N5O2 — CID 115318267

IUPAC1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine
SMILESCC(C)c1nn(C)c(N(C)CCC(N)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H27N5O2/c1-9(2)11(15)7-8-17(5)14-13(19(20)21)12(10(3)4)16-18(14)6/h9-11H,7-8,15H2,1-6H3
InChIKeyOJLUCTGFJYWOCT-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.26
Rot. Bonds7

About 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine

1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine (PubChem CID 115318267) has the molecular formula C14H27N5O2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine.

Molecular Properties

Compound Name1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine
PubChem CID115318267
Molecular FormulaC14H27N5O2
Molecular Weight297.40 g/mol
Exact Mass297.22
IUPAC Name1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine
SMILESCC(C)c1nn(C)c(N(C)CCC(N)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H27N5O2/c1-9(2)11(15)7-8-17(5)14-13(19(20)21)12(10(3)4)16-18(14)6/h9-11H,7-8,15H2,1-6H3
InChIKeyOJLUCTGFJYWOCT-UHFFFAOYSA-N
XLogP2.26
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.26
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 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine?
The IUPAC name of 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine (CID 115318267) is 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine.
What is the SMILES notation for 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine?
The canonical SMILES for 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine is CC(C)c1nn(C)c(N(C)CCC(N)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine?
The InChIKey is OJLUCTGFJYWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2/c1-9(2)11(15)7-8-17(5)14-13(19(20)21)12(10(3)4)16-18(14)6/h9-11H,7-8,15H2,1-6H3.
What are the key properties of 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine?
1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine has a molecular weight of 297.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine is sourced from PubChem (CID 115318267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).