N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine

C13H8Cl2N6O2 — CID 133454887

IUPACN-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine
SMILESO=[N+]([O-])c1cc(Cl)c(Nc2cnn(-c3ncccn3)c2)c(Cl)c1
InChIInChI=1S/C13H8Cl2N6O2/c14-10-4-9(21(22)23)5-11(15)12(10)19-8-6-18-20(7-8)13-16-2-1-3-17-13/h1-7,19H
InChIKeyQFRLAOMYVOGAEH-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.62
Rot. Bonds4

About N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine

N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine (PubChem CID 133454887) has the molecular formula C13H8Cl2N6O2 and a molecular weight of 351.15 g/mol. Its IUPAC name is N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine
PubChem CID133454887
Molecular FormulaC13H8Cl2N6O2
Molecular Weight351.15 g/mol
Exact Mass350.01
IUPAC NameN-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine
SMILESO=[N+]([O-])c1cc(Cl)c(Nc2cnn(-c3ncccn3)c2)c(Cl)c1
InChIInChI=1S/C13H8Cl2N6O2/c14-10-4-9(21(22)23)5-11(15)12(10)19-8-6-18-20(7-8)13-16-2-1-3-17-13/h1-7,19H
InChIKeyQFRLAOMYVOGAEH-UHFFFAOYSA-N
XLogP3.62
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2,6-dichloro-4-nitrophenyl)-1-ethylpyrazol-4-amine
CID 104917216
5-chloro-2-(4-nitropyrazol-1-yl)pyrimidine
CID 71974226
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104916973
N-(2,6-dichloro-4-nitrophenyl)-1,3-dimethylpyrazol-4-amine
CID 104917704
1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine
CID 47464178
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
N-(2,6-difluoro-4-nitrophenyl)-1-ethylpyrazol-4-amine
CID 103828470
N-(2,6-dichloro-4-nitrophenyl)-4H-imidazol-2-amine
CID 67685287
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
2-[4-(2,6-difluoro-4-nitroanilino)pyrazol-1-yl]acetamide
CID 86780545
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine?
The IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine (CID 133454887) is N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine.
What is the SMILES notation for N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine?
The canonical SMILES for N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine is O=[N+]([O-])c1cc(Cl)c(Nc2cnn(-c3ncccn3)c2)c(Cl)c1.
What is the InChIKey of N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine?
The InChIKey is QFRLAOMYVOGAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N6O2/c14-10-4-9(21(22)23)5-11(15)12(10)19-8-6-18-20(7-8)13-16-2-1-3-17-13/h1-7,19H.
What are the key properties of N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine?
N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine has a molecular weight of 351.15 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-nitrophenyl)-1-pyrimidin-2-ylpyrazol-4-amine is sourced from PubChem (CID 133454887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).