1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine

C7H13N5O2 — CID 139771367

IUPAC1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
SMILESCc1nn(C)c(NC(C)N)c1[N+](=O)[O-]
InChIInChI=1S/C7H13N5O2/c1-4-6(12(13)14)7(9-5(2)8)11(3)10-4/h5,9H,8H2,1-3H3
InChIKeyXTWREELJICVMIV-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.35
Rot. Bonds3

About 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine

1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine (PubChem CID 139771367) has the molecular formula C7H13N5O2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
PubChem CID139771367
Molecular FormulaC7H13N5O2
Molecular Weight199.21 g/mol
Exact Mass199.11
IUPAC Name1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
SMILESCc1nn(C)c(NC(C)N)c1[N+](=O)[O-]
InChIInChI=1S/C7H13N5O2/c1-4-6(12(13)14)7(9-5(2)8)11(3)10-4/h5,9H,8H2,1-3H3
InChIKeyXTWREELJICVMIV-UHFFFAOYSA-N
XLogP0.35
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 114382971
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-methylpropanamide
CID 54950283
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632
N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 65047948
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 78961641
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47037655
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
CID 66027567

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine?
The IUPAC name of 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine (CID 139771367) is 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine.
What is the SMILES notation for 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine?
The canonical SMILES for 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine is Cc1nn(C)c(NC(C)N)c1[N+](=O)[O-].
What is the InChIKey of 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine?
The InChIKey is XTWREELJICVMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2/c1-4-6(12(13)14)7(9-5(2)8)11(3)10-4/h5,9H,8H2,1-3H3.
What are the key properties of 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine?
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine has a molecular weight of 199.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine is sourced from PubChem (CID 139771367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).