4-bromo-5-phenyl-1H-pyrazol-3-amine

C9H8BrN3 — CID 594319

IUPAC4-bromo-5-phenyl-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C9H8BrN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)
InChIKeyQTNVXMOPTHGCII-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.42
Rot. Bonds1

About 4-bromo-5-phenyl-1H-pyrazol-3-amine

4-bromo-5-phenyl-1H-pyrazol-3-amine (PubChem CID 594319) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 4-bromo-5-phenyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-5-phenyl-1H-pyrazol-3-amine
PubChem CID594319
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name4-bromo-5-phenyl-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C9H8BrN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)
InChIKeyQTNVXMOPTHGCII-UHFFFAOYSA-N
XLogP2.42
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-phenyl-1H-pyrazol-3-amine?
The IUPAC name of 4-bromo-5-phenyl-1H-pyrazol-3-amine (CID 594319) is 4-bromo-5-phenyl-1H-pyrazol-3-amine.
What is the SMILES notation for 4-bromo-5-phenyl-1H-pyrazol-3-amine?
The canonical SMILES for 4-bromo-5-phenyl-1H-pyrazol-3-amine is Nc1n[nH]c(-c2ccccc2)c1Br.
What is the InChIKey of 4-bromo-5-phenyl-1H-pyrazol-3-amine?
The InChIKey is QTNVXMOPTHGCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13).
What are the key properties of 4-bromo-5-phenyl-1H-pyrazol-3-amine?
4-bromo-5-phenyl-1H-pyrazol-3-amine has a molecular weight of 238.09 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-phenyl-1H-pyrazol-3-amine is sourced from PubChem (CID 594319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).