N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine

C14H27N5O2 — CID 79665850

IUPACN'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1c([N+](=O)[O-])c(CC)nn1C
InChIInChI=1S/C14H27N5O2/c1-6-8-18(10-14(3,4)9-15)13-12(19(20)21)11(7-2)16-17(13)5/h6-10,15H2,1-5H3
InChIKeyJEXMVMGDRMVPAB-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.09
Rot. Bonds8

About N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine

N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine (PubChem CID 79665850) has the molecular formula C14H27N5O2 and a molecular weight of 297.40 g/mol. Its IUPAC name is N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
PubChem CID79665850
Molecular FormulaC14H27N5O2
Molecular Weight297.40 g/mol
Exact Mass297.22
IUPAC NameN'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1c([N+](=O)[O-])c(CC)nn1C
InChIInChI=1S/C14H27N5O2/c1-6-8-18(10-14(3,4)9-15)13-12(19(20)21)11(7-2)16-17(13)5/h6-10,15H2,1-5H3
InChIKeyJEXMVMGDRMVPAB-UHFFFAOYSA-N
XLogP2.09
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.09
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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Related Compounds

2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484493
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
CID 66013849
3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
CID 130557668
2,2-dimethyl-N'-(4-methyl-3-nitro-2-pyridinyl)-N'-propylpropane-1,3-diamine
CID 79662279
2-[carboxymethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 66015955
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66015352
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]-2-methylpropanoic acid
CID 66015351
2-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-methylpropane-1,2-diamine
CID 66016810
N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 106891844
N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine
CID 79659885
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040
6-N-(3-amino-2,2-dimethylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 79816318

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The IUPAC name of N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine (CID 79665850) is N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The canonical SMILES for N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine is CCCN(CC(C)(C)CN)c1c([N+](=O)[O-])c(CC)nn1C.
What is the InChIKey of N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The InChIKey is JEXMVMGDRMVPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2/c1-6-8-18(10-14(3,4)9-15)13-12(19(20)21)11(7-2)16-17(13)5/h6-10,15H2,1-5H3.
What are the key properties of N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine has a molecular weight of 297.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethyl-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 79665850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).