N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine

C10H8ClN5O4 — CID 125493917

IUPACN-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1Nc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN5O4/c1-14-9(12-7-4-2-6(11)3-5-7)8(15(17)18)10(13-14)16(19)20/h2-5,12H,1H3
InChIKeyHKHUXJMZXLUXBJ-UHFFFAOYSA-N
MW297.66 g/mol
LogP2.63
Rot. Bonds4

About N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine

N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine (PubChem CID 125493917) has the molecular formula C10H8ClN5O4 and a molecular weight of 297.66 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
PubChem CID125493917
Molecular FormulaC10H8ClN5O4
Molecular Weight297.66 g/mol
Exact Mass297.03
IUPAC NameN-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1Nc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN5O4/c1-14-9(12-7-4-2-6(11)3-5-7)8(15(17)18)10(13-14)16(19)20/h2-5,12H,1H3
InChIKeyHKHUXJMZXLUXBJ-UHFFFAOYSA-N
XLogP2.63
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-3,4-dinitro-N-(1-propylpyrazol-3-yl)pyrazol-5-amine
CID 139214861
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 2837298
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290
6-N-(4-chlorophenyl)-4-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22533008
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
2-(4-chlorophenyl)-1-methyl-6-(methylamino)-5-nitropyrimidine-4-thione
CID 15669821
6-N-(4-chlorophenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482683
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine?
The IUPAC name of N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine (CID 125493917) is N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine.
What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine?
The canonical SMILES for N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine is Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine?
The InChIKey is HKHUXJMZXLUXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O4/c1-14-9(12-7-4-2-6(11)3-5-7)8(15(17)18)10(13-14)16(19)20/h2-5,12H,1H3.
What are the key properties of N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine?
N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine has a molecular weight of 297.66 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine is sourced from PubChem (CID 125493917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).