3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol

C13H22N4O3 — CID 102868690

IUPAC3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol
SMILESCCc1nn(C)c(N(CCCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-3-11-12(17(19)20)13(15(2)14-11)16(8-5-9-18)10-6-4-7-10/h10,18H,3-9H2,1-2H3
InChIKeyPEVSTAORYBHMAZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.63
Rot. Bonds7

About 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol

3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol (PubChem CID 102868690) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol
PubChem CID102868690
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol
SMILESCCc1nn(C)c(N(CCCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-3-11-12(17(19)20)13(15(2)14-11)16(8-5-9-18)10-6-4-7-10/h10,18H,3-9H2,1-2H3
InChIKeyPEVSTAORYBHMAZ-UHFFFAOYSA-N
XLogP1.63
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.63
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 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol?
The IUPAC name of 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol (CID 102868690) is 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol?
The canonical SMILES for 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol is CCc1nn(C)c(N(CCCO)C2CCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol?
The InChIKey is PEVSTAORYBHMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-11-12(17(19)20)13(15(2)14-11)16(8-5-9-18)10-6-4-7-10/h10,18H,3-9H2,1-2H3.
What are the key properties of 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol?
3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol is sourced from PubChem (CID 102868690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).