1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine

C14H27N5O2 — CID 66019038

IUPAC1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
SMILESCCCc1nn(C)c(NC(C)CN(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H27N5O2/c1-6-9-12-13(19(20)21)14(17(5)16-12)15-11(4)10-18(7-2)8-3/h11,15H,6-10H2,1-5H3
InChIKeyRXCDZPQHMCEFGA-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.42
Rot. Bonds9

About 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine

1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine (PubChem CID 66019038) has the molecular formula C14H27N5O2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
PubChem CID66019038
Molecular FormulaC14H27N5O2
Molecular Weight297.40 g/mol
Exact Mass297.22
IUPAC Name1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
SMILESCCCc1nn(C)c(NC(C)CN(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H27N5O2/c1-6-9-12-13(19(20)21)14(17(5)16-12)15-11(4)10-18(7-2)8-3/h11,15H,6-10H2,1-5H3
InChIKeyRXCDZPQHMCEFGA-UHFFFAOYSA-N
XLogP2.42
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.42
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

N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 66014875
5-N-[1-(diethylamino)propan-2-yl]-1-methyl-3-propylpyrazole-4,5-diamine
CID 66017334
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66019999
3-methyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butane-1,2-diamine
CID 66019068
N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
1-methyl-4-nitro-3-propyl-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine
CID 66019804
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine?
The IUPAC name of 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine (CID 66019038) is 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine?
The canonical SMILES for 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine is CCCc1nn(C)c(NC(C)CN(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine?
The InChIKey is RXCDZPQHMCEFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2/c1-6-9-12-13(19(20)21)14(17(5)16-12)15-11(4)10-18(7-2)8-3/h11,15H,6-10H2,1-5H3.
What are the key properties of 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine?
1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine has a molecular weight of 297.40 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine is sourced from PubChem (CID 66019038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).