3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol

C9H16N4O3 — CID 103080149

IUPAC3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol
SMILESCn1cc([N+](=O)[O-])c(NC(C)(C)CCO)n1
InChIInChI=1S/C9H16N4O3/c1-9(2,4-5-14)10-8-7(13(15)16)6-12(3)11-8/h6,14H,4-5H2,1-3H3,(H,10,11)
InChIKeyZWXDDCQHXZSMRS-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.90
Rot. Bonds5

About 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol

3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol (PubChem CID 103080149) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol
PubChem CID103080149
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol
SMILESCn1cc([N+](=O)[O-])c(NC(C)(C)CCO)n1
InChIInChI=1S/C9H16N4O3/c1-9(2,4-5-14)10-8-7(13(15)16)6-12(3)11-8/h6,14H,4-5H2,1-3H3,(H,10,11)
InChIKeyZWXDDCQHXZSMRS-UHFFFAOYSA-N
XLogP0.90
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.90
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'}

Analyze 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol
CID 107866244
5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 114045405
2-N,2-N,2-trimethyl-1-N-(1-methyl-4-nitropyrazol-3-yl)propane-1,2-diamine
CID 103079835
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
4,4-dimethyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]pentanoic acid
CID 103079414
1-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrazol-3-amine
CID 106293717
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
CID 103079719
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
CID 107390111

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol?
The IUPAC name of 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol (CID 103080149) is 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol?
The canonical SMILES for 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol is Cn1cc([N+](=O)[O-])c(NC(C)(C)CCO)n1.
What is the InChIKey of 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol?
The InChIKey is ZWXDDCQHXZSMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-9(2,4-5-14)10-8-7(13(15)16)6-12(3)11-8/h6,14H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol?
3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol has a molecular weight of 228.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol is sourced from PubChem (CID 103080149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).