4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine

C14H25N5O2 — CID 79118877

IUPAC4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1nn(C)c(N(C)C2CCC(NC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-5-12-13(19(20)21)14(18(4)16-12)17(3)11-8-6-10(15-2)7-9-11/h10-11,15H,5-9H2,1-4H3
InChIKeyVZBUFYZIEBNXAO-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.86
Rot. Bonds5

About 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine

4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 79118877) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID79118877
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1nn(C)c(N(C)C2CCC(NC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-5-12-13(19(20)21)14(18(4)16-12)17(3)11-8-6-10(15-2)7-9-11/h10-11,15H,5-9H2,1-4H3
InChIKeyVZBUFYZIEBNXAO-UHFFFAOYSA-N
XLogP1.86
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.86
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 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine (CID 79118877) is 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine is CCc1nn(C)c(N(C)C2CCC(NC)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is VZBUFYZIEBNXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-5-12-13(19(20)21)14(18(4)16-12)17(3)11-8-6-10(15-2)7-9-11/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine?
4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 295.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-1-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 79118877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).