(1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride

C5H9ClN4O2 — CID 154869173

IUPAC(1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride
SMILESCl.Cn1cc([N+](=O)[O-])c(CN)n1
InChIInChI=1S/C5H8N4O2.ClH/c1-8-3-5(9(10)11)4(2-6)7-8;/h3H,2,6H2,1H3;1H
InChIKeyNLQGKHRBWKQFQQ-UHFFFAOYSA-N
MW192.61 g/mol
LogP0.21
Rot. Bonds2

About (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride

(1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride (PubChem CID 154869173) has the molecular formula C5H9ClN4O2 and a molecular weight of 192.61 g/mol. Its IUPAC name is (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride
PubChem CID154869173
Molecular FormulaC5H9ClN4O2
Molecular Weight192.61 g/mol
Exact Mass192.04
IUPAC Name(1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride
SMILESCl.Cn1cc([N+](=O)[O-])c(CN)n1
InChIInChI=1S/C5H8N4O2.ClH/c1-8-3-5(9(10)11)4(2-6)7-8;/h3H,2,6H2,1H3;1H
InChIKeyNLQGKHRBWKQFQQ-UHFFFAOYSA-N
XLogP0.21
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.61
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride?
The IUPAC name of (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride (CID 154869173) is (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride.
What is the SMILES notation for (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride?
The canonical SMILES for (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride is Cl.Cn1cc([N+](=O)[O-])c(CN)n1.
What is the InChIKey of (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride?
The InChIKey is NLQGKHRBWKQFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2.ClH/c1-8-3-5(9(10)11)4(2-6)7-8;/h3H,2,6H2,1H3;1H.
What are the key properties of (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride?
(1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride has a molecular weight of 192.61 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-nitropyrazol-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 154869173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).