2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

C11H11ClN4O2 — CID 54881749

IUPAC2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccn[nH]1
InChIInChI=1S/C11H11ClN4O2/c1-7(10-4-5-13-15-10)14-11-6-8(16(17)18)2-3-9(11)12/h2-7,14H,1H3,(H,13,15)
InChIKeyGYUJKUHYPHQIPO-UHFFFAOYSA-N
MW266.69 g/mol
LogP3.14
Rot. Bonds4

About 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (PubChem CID 54881749) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
PubChem CID54881749
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccn[nH]1
InChIInChI=1S/C11H11ClN4O2/c1-7(10-4-5-13-15-10)14-11-6-8(16(17)18)2-3-9(11)12/h2-7,14H,1H3,(H,13,15)
InChIKeyGYUJKUHYPHQIPO-UHFFFAOYSA-N
XLogP3.14
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881735
2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486866
2-chloro-N-[1-(2,5-difluorophenyl)ethyl]-5-nitroaniline
CID 43718912
2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol
CID 43718767
2-chloro-N-(dicyclopropylmethyl)-5-nitroaniline
CID 43718933
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483376
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
2,5-dimethyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60973136
2,5-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972171
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The IUPAC name of 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (CID 54881749) is 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The canonical SMILES for 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is CC(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccn[nH]1.
What is the InChIKey of 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The InChIKey is GYUJKUHYPHQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-7(10-4-5-13-15-10)14-11-6-8(16(17)18)2-3-9(11)12/h2-7,14H,1H3,(H,13,15).
What are the key properties of 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline has a molecular weight of 266.69 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 54881749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).