N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C13H15ClN4O2 — CID 2807341

IUPACN-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O2/c1-9-12(18(19)20)13(17(2)16-9)15-8-7-10-3-5-11(14)6-4-10/h3-6,15H,7-8H2,1-2H3
InChIKeyFEMBQPZNWFNRFI-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.94
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 2807341) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID2807341
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O2/c1-9-12(18(19)20)13(17(2)16-9)15-8-7-10-3-5-11(14)6-4-10/h3-6,15H,7-8H2,1-2H3
InChIKeyFEMBQPZNWFNRFI-UHFFFAOYSA-N
XLogP2.94
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.94
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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Related Compounds

1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitropyrazol-5-amine
CID 78955231
1-(4-chlorophenyl)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 60500157
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66011621
N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66011658
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66015387
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
CID 100710669
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735
1,3-dimethyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrazol-5-amine
CID 107489215

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 2807341) is N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCCc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is FEMBQPZNWFNRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-9-12(18(19)20)13(17(2)16-9)15-8-7-10-3-5-11(14)6-4-10/h3-6,15H,7-8H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 294.74 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 2807341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).