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

C12H23N5O2 — CID 66027367

IUPACN'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C12H23N5O2/c1-5-6-13-7-8-14-12-11(17(18)19)10(4)15-16(12)9(2)3/h9,13-14H,5-8H2,1-4H3
InChIKeyRWYHZDKLAOVSNT-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.09
Rot. Bonds8

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

N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine (PubChem CID 66027367) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
PubChem CID66027367
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC NameN'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C12H23N5O2/c1-5-6-13-7-8-14-12-11(17(18)19)10(4)15-16(12)9(2)3/h9,13-14H,5-8H2,1-4H3
InChIKeyRWYHZDKLAOVSNT-UHFFFAOYSA-N
XLogP2.09
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
CID 66028097
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66028892
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
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
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-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318
N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030491
3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 81065258

Frequently Asked Questions

What is the IUPAC name of N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine?
The IUPAC name of N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine (CID 66027367) is N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine?
The canonical SMILES for N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine is CCCNCCNc1c([N+](=O)[O-])c(C)nn1C(C)C.
What is the InChIKey of N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine?
The InChIKey is RWYHZDKLAOVSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-5-6-13-7-8-14-12-11(17(18)19)10(4)15-16(12)9(2)3/h9,13-14H,5-8H2,1-4H3.
What are the key properties of N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine?
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine has a molecular weight of 269.35 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine is sourced from PubChem (CID 66027367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).