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

C10H17Cl3N4O2 — CID 11012984

IUPACbis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride
SMILESCn1ncc([N+](=O)[O-])c1C[N+](C)(CCCl)CCCl.[Cl-]
InChIInChI=1S/C10H17Cl2N4O2.ClH/c1-14-10(9(7-13-14)15(17)18)8-16(2,5-3-11)6-4-12;/h7H,3-6,8H2,1-2H3;1H/q+1;/p-1
InChIKeySAAVJKRYJTVSGB-UHFFFAOYSA-M
MW331.63 g/mol
LogP-1.24
Rot. Bonds7

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

bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride (PubChem CID 11012984) has the molecular formula C10H17Cl3N4O2 and a molecular weight of 331.63 g/mol. Its IUPAC name is bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride.

Molecular Properties

Compound Namebis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride
PubChem CID11012984
Molecular FormulaC10H17Cl3N4O2
Molecular Weight331.63 g/mol
Exact Mass330.04
IUPAC Namebis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride
SMILESCn1ncc([N+](=O)[O-])c1C[N+](C)(CCCl)CCCl.[Cl-]
InChIInChI=1S/C10H17Cl2N4O2.ClH/c1-14-10(9(7-13-14)15(17)18)8-16(2,5-3-11)6-4-12;/h7H,3-6,8H2,1-2H3;1H/q+1;/p-1
InChIKeySAAVJKRYJTVSGB-UHFFFAOYSA-M
XLogP-1.24
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.63
LogP ≤ 5-1.24
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

1,3-Dimethyl-4-nitro-1H-pyrazole
CID 702892
3-(chloromethyl)-1-methyl-4-nitro-1H-pyrazole
CID 137944970
1,5-Dimethyl-4-nitro-1H-pyrazole
CID 544647
1-(1-methyl-4-nitro-1H-pyrazol-3-yl)methanamine hydrochloride
CID 154869173
1-(2-fluoroethyl)-3-methyl-4-nitro-1H-pyrazole
CID 86207942
1-(2-fluoroethyl)-5-methyl-4-nitro-1H-pyrazole
CID 97182121
1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole
CID 118288739
3-Fluoro-1-methyl-4-(5-methyl-4-nitropyrazol-1-yl)piperidine
CID 118288742
1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole
CID 118288756
1-[2-(3,3-Difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole
CID 118288769
5-Methyl-4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 132586130
1-(1,3-Difluoropropan-2-yl)-3-methyl-4-nitropyrazole
CID 135374350

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride?
The IUPAC name of bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride (CID 11012984) is bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride.
What is the SMILES notation for bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride?
The canonical SMILES for bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride is Cn1ncc([N+](=O)[O-])c1C[N+](C)(CCCl)CCCl.[Cl-].
What is the InChIKey of bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride?
The InChIKey is SAAVJKRYJTVSGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17Cl2N4O2.ClH/c1-14-10(9(7-13-14)15(17)18)8-16(2,5-3-11)6-4-12;/h7H,3-6,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride?
bis(2-chloroethyl)-methyl-[(1-methyl-4-nitropyrazol-5-yl)methyl]azanium chloride has a molecular weight of 331.63 g/mol, XLogP of -1.24, 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-4-nitropyrazol-5-yl)methyl]azanium chloride is sourced from PubChem (CID 11012984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).