N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine

C12H20N4O2 — CID 66012574

IUPACN-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1CCCCC1
InChIInChI=1S/C12H20N4O2/c1-3-15-12(11(16(17)18)9(2)14-15)13-10-7-5-4-6-8-10/h10,13H,3-8H2,1-2H3
InChIKeyDPFMOARUADMQMQ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.86
Rot. Bonds4

About N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine

N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine (PubChem CID 66012574) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
PubChem CID66012574
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1CCCCC1
InChIInChI=1S/C12H20N4O2/c1-3-15-12(11(16(17)18)9(2)14-15)13-10-7-5-4-6-8-10/h10,13H,3-8H2,1-2H3
InChIKeyDPFMOARUADMQMQ-UHFFFAOYSA-N
XLogP2.86
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The IUPAC name of N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine (CID 66012574) is N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine is CCn1nc(C)c([N+](=O)[O-])c1NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The InChIKey is DPFMOARUADMQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-15-12(11(16(17)18)9(2)14-15)13-10-7-5-4-6-8-10/h10,13H,3-8H2,1-2H3.
What are the key properties of N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine has a molecular weight of 252.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 66012574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).