3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine

C13H24N4O2 — CID 82702935

IUPAC3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
SMILESCCc1nn(CCCNC(C)C)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N4O2/c1-5-11-13(17(18)19)12(6-2)16(15-11)9-7-8-14-10(3)4/h10,14H,5-9H2,1-4H3
InChIKeyKPYZBQHQTNUKQH-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.30
Rot. Bonds8

About 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine

3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine (PubChem CID 82702935) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
PubChem CID82702935
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
SMILESCCc1nn(CCCNC(C)C)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N4O2/c1-5-11-13(17(18)19)12(6-2)16(15-11)9-7-8-14-10(3)4/h10,14H,5-9H2,1-4H3
InChIKeyKPYZBQHQTNUKQH-UHFFFAOYSA-N
XLogP2.30
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 82702155
6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
CID 82702085
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
CID 82702460
1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole
CID 107391393
1-amino-3-(3,5-diethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 82702198
5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
CID 82692784
1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
CID 112745302
3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine
CID 66027269
methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate
CID 82702110
5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole
CID 66014317
5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole
CID 66020170

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine (CID 82702935) is 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine is CCc1nn(CCCNC(C)C)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine?
The InChIKey is KPYZBQHQTNUKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-5-11-13(17(18)19)12(6-2)16(15-11)9-7-8-14-10(3)4/h10,14H,5-9H2,1-4H3.
What are the key properties of 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine?
3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine has a molecular weight of 268.36 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 82702935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).