3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline

C13H15ClN4O2 — CID 82864957

IUPAC3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline
SMILESCc1nn(C)cc1C(C)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H15ClN4O2/c1-8(11-7-17(3)16-9(11)2)15-10-4-5-13(18(19)20)12(14)6-10/h4-8,15H,1-3H3
InChIKeyXZBUGFWSLHYFAX-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.46
Rot. Bonds4

About 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline

3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline (PubChem CID 82864957) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline
PubChem CID82864957
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline
SMILESCc1nn(C)cc1C(C)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H15ClN4O2/c1-8(11-7-17(3)16-9(11)2)15-10-4-5-13(18(19)20)12(14)6-10/h4-8,15H,1-3H3
InChIKeyXZBUGFWSLHYFAX-UHFFFAOYSA-N
XLogP3.46
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.46
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

2-chloro-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 107678355
2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 65191967
methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65192423
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylaniline
CID 65191898
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65197115
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline
CID 65192267
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1H-indol-5-amine
CID 65192008
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylaniline
CID 65192459
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
CID 82962942
3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline
CID 65192307
3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65191851

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline?
The IUPAC name of 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline (CID 82864957) is 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline is Cc1nn(C)cc1C(C)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline?
The InChIKey is XZBUGFWSLHYFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-8(11-7-17(3)16-9(11)2)15-10-4-5-13(18(19)20)12(14)6-10/h4-8,15H,1-3H3.
What are the key properties of 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline?
3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline has a molecular weight of 294.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 82864957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).