5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one

C9H7ClN4O3 — CID 71331583

IUPAC5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one
SMILESNC1=NN(c2cc([N+](=O)[O-])ccc2Cl)C(=O)C1
InChIInChI=1S/C9H7ClN4O3/c10-6-2-1-5(14(16)17)3-7(6)13-9(15)4-8(11)12-13/h1-3H,4H2,(H2,11,12)
InChIKeyALYJVVXAYAJJGD-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.26
Rot. Bonds2

About 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one

5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 71331583) has the molecular formula C9H7ClN4O3 and a molecular weight of 254.63 g/mol. Its IUPAC name is 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one
PubChem CID71331583
Molecular FormulaC9H7ClN4O3
Molecular Weight254.63 g/mol
Exact Mass254.02
IUPAC Name5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one
SMILESNC1=NN(c2cc([N+](=O)[O-])ccc2Cl)C(=O)C1
InChIInChI=1S/C9H7ClN4O3/c10-6-2-1-5(14(16)17)3-7(6)13-9(15)4-8(11)12-13/h1-3H,4H2,(H2,11,12)
InChIKeyALYJVVXAYAJJGD-UHFFFAOYSA-N
XLogP1.26
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 51.26
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

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CID 168689091
1-(2-chloro-5-nitrophenyl)pyrrolidine
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2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
(1R,2R,6S,7R)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198189
(1S,2R,6S,7S)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069171
(1R,2S,6S,7R,8S,10R)-4-(2-chloro-5-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99724788
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1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
4-(2-chloro-5-nitrophenyl)-1-methylpyrazol-3-amine
CID 157037280
2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one
CID 27279078
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
2-(2-chloro-5-nitrophenyl)-4-methylphthalazin-1-one
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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one (CID 71331583) is 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one is NC1=NN(c2cc([N+](=O)[O-])ccc2Cl)C(=O)C1.
What is the InChIKey of 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is ALYJVVXAYAJJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O3/c10-6-2-1-5(14(16)17)3-7(6)13-9(15)4-8(11)12-13/h1-3H,4H2,(H2,11,12).
What are the key properties of 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one?
5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 254.63 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-chloro-5-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 71331583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).