1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol

C10H18N4O3 — CID 115644085

IUPAC1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
SMILESCc1nn(C)c(NCC(O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H18N4O3/c1-6(2)8(15)5-11-10-9(14(16)17)7(3)12-13(10)4/h6,8,11,15H,5H2,1-4H3
InChIKeyHQBWKNNFLLJMEM-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.07
Rot. Bonds5

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

1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol (PubChem CID 115644085) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
PubChem CID115644085
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Name1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
SMILESCc1nn(C)c(NCC(O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H18N4O3/c1-6(2)8(15)5-11-10-9(14(16)17)7(3)12-13(10)4/h6,8,11,15H,5H2,1-4H3
InChIKeyHQBWKNNFLLJMEM-UHFFFAOYSA-N
XLogP1.07
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
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

1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
CID 82017057
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
1,3-dimethyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyrazol-5-amine
CID 62992662
1,3-dimethyl-N-[(2R)-2-morpholin-4-ylpropyl]-4-nitropyrazol-5-amine
CID 94190299
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
(1S)-1-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 95620512
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 94664973
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol?
The IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol (CID 115644085) is 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol is Cc1nn(C)c(NCC(O)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol?
The InChIKey is HQBWKNNFLLJMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-6(2)8(15)5-11-10-9(14(16)17)7(3)12-13(10)4/h6,8,11,15H,5H2,1-4H3.
What are the key properties of 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol?
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol has a molecular weight of 242.28 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol is sourced from PubChem (CID 115644085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).