3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile

C10H5BrCl2N4 — CID 70520521

IUPAC3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H5BrCl2N4/c11-6-2-1-4(7(12)8(6)13)9-5(3-14)10(15)17-16-9/h1-2H,(H3,15,16,17)
InChIKeyXVOXUYHFLNSNKJ-UHFFFAOYSA-N
MW331.99 g/mol
LogP3.60
Rot. Bonds1

About 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile

3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile (PubChem CID 70520521) has the molecular formula C10H5BrCl2N4 and a molecular weight of 331.99 g/mol. Its IUPAC name is 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile
PubChem CID70520521
Molecular FormulaC10H5BrCl2N4
Molecular Weight331.99 g/mol
Exact Mass329.91
IUPAC Name3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H5BrCl2N4/c11-6-2-1-4(7(12)8(6)13)9-5(3-14)10(15)17-16-9/h1-2H,(H3,15,16,17)
InChIKeyXVOXUYHFLNSNKJ-UHFFFAOYSA-N
XLogP3.60
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.99
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile (CID 70520521) is 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1-c1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is XVOXUYHFLNSNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrCl2N4/c11-6-2-1-4(7(12)8(6)13)9-5(3-14)10(15)17-16-9/h1-2H,(H3,15,16,17).
What are the key properties of 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 331.99 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 70520521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).