3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol

C8H14N4O3 — CID 43554268

IUPAC3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
SMILESCc1nn(C)c(NCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O3/c1-6-7(12(14)15)8(11(2)10-6)9-4-3-5-13/h9,13H,3-5H2,1-2H3
InChIKeyXRRSZSAKNPCABH-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.43
Rot. Bonds5

About 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol

3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol (PubChem CID 43554268) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
PubChem CID43554268
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Name3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
SMILESCc1nn(C)c(NCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O3/c1-6-7(12(14)15)8(11(2)10-6)9-4-3-5-13/h9,13H,3-5H2,1-2H3
InChIKeyXRRSZSAKNPCABH-UHFFFAOYSA-N
XLogP0.43
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.43
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

4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
CID 83205028
1,3-dimethyl-4-nitro-N-(3-pyrazol-1-ylpropyl)pyrazol-5-amine
CID 115602277
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylethanesulfonamide
CID 106339133
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
CID 100710669
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol?
The IUPAC name of 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol (CID 43554268) is 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol is Cc1nn(C)c(NCCCO)c1[N+](=O)[O-].
What is the InChIKey of 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol?
The InChIKey is XRRSZSAKNPCABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-6-7(12(14)15)8(11(2)10-6)9-4-3-5-13/h9,13H,3-5H2,1-2H3.
What are the key properties of 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol?
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol has a molecular weight of 214.22 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol is sourced from PubChem (CID 43554268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).