2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate

C8H13N5O4 — CID 83205028

IUPAC2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
SMILESCc1nn(C)c(NCCOC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O4/c1-5-6(13(15)16)7(12(2)11-5)10-3-4-17-8(9)14/h10H,3-4H2,1-2H3,(H2,9,14)
InChIKeyPKLGDWINQWVSFU-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.14
Rot. Bonds5

About 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate (PubChem CID 83205028) has the molecular formula C8H13N5O4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
PubChem CID83205028
Molecular FormulaC8H13N5O4
Molecular Weight243.22 g/mol
Exact Mass243.10
IUPAC Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
SMILESCc1nn(C)c(NCCOC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O4/c1-5-6(13(15)16)7(12(2)11-5)10-3-4-17-8(9)14/h10H,3-4H2,1-2H3,(H2,9,14)
InChIKeyPKLGDWINQWVSFU-UHFFFAOYSA-N
XLogP0.14
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534
1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
CID 63870679
4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile
CID 71996081
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylethanesulfonamide
CID 106339133
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133312126
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
CID 100710669
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate?
The IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate (CID 83205028) is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate?
The canonical SMILES for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate is Cc1nn(C)c(NCCOC(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate?
The InChIKey is PKLGDWINQWVSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O4/c1-5-6(13(15)16)7(12(2)11-5)10-3-4-17-8(9)14/h10H,3-4H2,1-2H3,(H2,9,14).
What are the key properties of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate?
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate has a molecular weight of 243.22 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate is sourced from PubChem (CID 83205028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).