N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine

C12H23N5O2 — CID 66028097

IUPACN',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
SMILESCc1nn(C(C)C)c(NCCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H23N5O2/c1-9(2)16-12(13-7-6-8-15(4)5)11(17(18)19)10(3)14-16/h9,13H,6-8H2,1-5H3
InChIKeyOVHKNYWUTSVTSS-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.04
Rot. Bonds7

About N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine

N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine (PubChem CID 66028097) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
PubChem CID66028097
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC NameN',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
SMILESCc1nn(C(C)C)c(NCCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H23N5O2/c1-9(2)16-12(13-7-6-8-15(4)5)11(17(18)19)10(3)14-16/h9,13H,6-8H2,1-5H3
InChIKeyOVHKNYWUTSVTSS-UHFFFAOYSA-N
XLogP2.04
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66028892
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine
CID 66026954
3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 81065258
3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318
3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029851

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine (CID 66028097) is N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine is Cc1nn(C(C)C)c(NCCCN(C)C)c1[N+](=O)[O-].
What is the InChIKey of N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine?
The InChIKey is OVHKNYWUTSVTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-9(2)16-12(13-7-6-8-15(4)5)11(17(18)19)10(3)14-16/h9,13H,6-8H2,1-5H3.
What are the key properties of N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine has a molecular weight of 269.35 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 66028097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).