3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine

C14H24N6O2 — CID 109497906

IUPAC3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCn1cc([N+](=O)[O-])cn1)NCC
InChIInChI=1S/C14H24N6O2/c1-4-6-7-9-18(3)14(15-5-2)16-8-10-19-12-13(11-17-19)20(21)22/h4,11-12H,1,5-10H2,2-3H3,(H,15,16)
InChIKeyPQDOREACPLUTAM-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.65
Rot. Bonds9

About 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine

3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine (PubChem CID 109497906) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine
PubChem CID109497906
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Name3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/CCn1cc([N+](=O)[O-])cn1)NCC
InChIInChI=1S/C14H24N6O2/c1-4-6-7-9-18(3)14(15-5-2)16-8-10-19-12-13(11-17-19)20(21)22/h4,11-12H,1,5-10H2,2-3H3,(H,15,16)
InChIKeyPQDOREACPLUTAM-UHFFFAOYSA-N
XLogP1.65
TPSA88.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine (CID 109497906) is 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/CCn1cc([N+](=O)[O-])cn1)NCC.
What is the InChIKey of 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine?
The InChIKey is PQDOREACPLUTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2/c1-4-6-7-9-18(3)14(15-5-2)16-8-10-19-12-13(11-17-19)20(21)22/h4,11-12H,1,5-10H2,2-3H3,(H,15,16).
What are the key properties of 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine?
3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine has a molecular weight of 308.39 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[2-(4-nitropyrazol-1-yl)ethyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109497906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).