4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide

C8H10Br2N8 — CID 158371405

IUPAC4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide
SMILESBrc1cn[nH]c1.N#CN.[H]/N=C(\N)n1cc(Br)cn1
InChIInChI=1S/C4H5BrN4.C3H3BrN2.CH2N2/c5-3-1-8-9(2-3)4(6)7;4-3-1-5-6-2-3;2-1-3/h1-2H,(H3,6,7);1-2H,(H,5,6);2H2
InChIKeyGUQRNNXOASVGGJ-UHFFFAOYSA-N
MW378.03 g/mol
LogP0.99
Rot. Bonds

About 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide

4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide (PubChem CID 158371405) has the molecular formula C8H10Br2N8 and a molecular weight of 378.03 g/mol. Its IUPAC name is 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide.

Molecular Properties

Compound Name4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide
PubChem CID158371405
Molecular FormulaC8H10Br2N8
Molecular Weight378.03 g/mol
Exact Mass375.94
IUPAC Name4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide
SMILESBrc1cn[nH]c1.N#CN.[H]/N=C(\N)n1cc(Br)cn1
InChIInChI=1S/C4H5BrN4.C3H3BrN2.CH2N2/c5-3-1-8-9(2-3)4(6)7;4-3-1-5-6-2-3;2-1-3/h1-2H,(H3,6,7);1-2H,(H,5,6);2H2
InChIKeyGUQRNNXOASVGGJ-UHFFFAOYSA-N
XLogP0.99
TPSA146.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.03
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide?
The IUPAC name of 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide (CID 158371405) is 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide.
What is the SMILES notation for 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide?
The canonical SMILES for 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide is Brc1cn[nH]c1.N#CN.[H]/N=C(\N)n1cc(Br)cn1.
What is the InChIKey of 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide?
The InChIKey is GUQRNNXOASVGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN4.C3H3BrN2.CH2N2/c5-3-1-8-9(2-3)4(6)7;4-3-1-5-6-2-3;2-1-3/h1-2H,(H3,6,7);1-2H,(H,5,6);2H2.
What are the key properties of 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide?
4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide has a molecular weight of 378.03 g/mol, XLogP of 0.99, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide is sourced from PubChem (CID 158371405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).