bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium

C10H17Cl2N4O2+ — CID 11823747

IUPACbis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium
SMILESCn1ncc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H17Cl2N4O2/c1-14-10(15(17)18)9(7-13-14)8-16(2,5-3-11)6-4-12/h7H,3-6,8H2,1-2H3/q+1
InChIKeyKSXUNCJCEFPOLI-UHFFFAOYSA-N
MW296.18 g/mol
LogP1.75
Rot. Bonds7

About bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium

bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium (PubChem CID 11823747) has the molecular formula C10H17Cl2N4O2+ and a molecular weight of 296.18 g/mol. Its IUPAC name is bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium.

Molecular Properties

Compound Namebis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium
PubChem CID11823747
Molecular FormulaC10H17Cl2N4O2+
Molecular Weight296.18 g/mol
Exact Mass295.07
IUPAC Namebis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium
SMILESCn1ncc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H17Cl2N4O2/c1-14-10(15(17)18)9(7-13-14)8-16(2,5-3-11)6-4-12/h7H,3-6,8H2,1-2H3/q+1
InChIKeyKSXUNCJCEFPOLI-UHFFFAOYSA-N
XLogP1.75
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride
CID 11822537
bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride
CID 11809691
1-methyl-5-nitropyrazole-4-carbonitrile
CID 2755792
1-[(1-methyl-5-nitropyrazol-4-yl)amino]propan-2-ol
CID 131201708
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
4-ethyl-1-methylpyrazol-5-amine
CID 22456644
5-bromo-4-(chloromethyl)-1-methylpyrazole
CID 130718364
1-methyl-5-(3-methylbutyl)-4-nitropyrazole
CID 153281711
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4866924
1,6-dimethyl-7-nitroindazole
CID 170964555

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium?
The IUPAC name of bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium (CID 11823747) is bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium.
What is the SMILES notation for bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium?
The canonical SMILES for bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium is Cn1ncc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-].
What is the InChIKey of bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium?
The InChIKey is KSXUNCJCEFPOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2N4O2/c1-14-10(15(17)18)9(7-13-14)8-16(2,5-3-11)6-4-12/h7H,3-6,8H2,1-2H3/q+1.
What are the key properties of bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium?
bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium has a molecular weight of 296.18 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium is sourced from PubChem (CID 11823747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).