4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine

C12H14ClN5O2 — CID 66013607

IUPAC4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine
SMILESCCn1nc(C)c([N+](=O)[O-])c1Nc1cc(N)ccc1Cl
InChIInChI=1S/C12H14ClN5O2/c1-3-17-12(11(18(19)20)7(2)16-17)15-10-6-8(14)4-5-9(10)13/h4-6,15H,3,14H2,1-2H3
InChIKeyAAHCJBSTQXJMIH-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.10
Rot. Bonds4

About 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine

4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine (PubChem CID 66013607) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine
PubChem CID66013607
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine
SMILESCCn1nc(C)c([N+](=O)[O-])c1Nc1cc(N)ccc1Cl
InChIInChI=1S/C12H14ClN5O2/c1-3-17-12(11(18(19)20)7(2)16-17)15-10-6-8(14)4-5-9(10)13/h4-6,15H,3,14H2,1-2H3
InChIKeyAAHCJBSTQXJMIH-UHFFFAOYSA-N
XLogP3.10
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66011658
4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine
CID 54903075
1-ethyl-3-methyl-N-[(3-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 66011614
5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66010914
N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 114417991
1-ethyl-3-methyl-N-[1-(4-methylphenyl)ethyl]-4-nitropyrazol-5-amine
CID 66011430
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,4-dimethylpentane-1,2-diamine
CID 115310277
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
1-ethyl-3-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitropyrazol-5-amine
CID 66011236

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine (CID 66013607) is 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine is CCn1nc(C)c([N+](=O)[O-])c1Nc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine?
The InChIKey is AAHCJBSTQXJMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-3-17-12(11(18(19)20)7(2)16-17)15-10-6-8(14)4-5-9(10)13/h4-6,15H,3,14H2,1-2H3.
What are the key properties of 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine?
4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine has a molecular weight of 295.73 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine is sourced from PubChem (CID 66013607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).