4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine

C12H18BrN3 — CID 79880629

IUPAC4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine
SMILESCc1nn(C)c(C=C2CCC(N)CC2)c1Br
InChIInChI=1S/C12H18BrN3/c1-8-12(13)11(16(2)15-8)7-9-3-5-10(14)6-4-9/h7,10H,3-6,14H2,1-2H3/b9-7-
InChIKeyQSBUQMBEXSVZRQ-CLFYSBASSA-N
MW284.20 g/mol
LogP2.78
Rot. Bonds1

About 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine

4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine (PubChem CID 79880629) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine
PubChem CID79880629
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine
SMILESCc1nn(C)c(C=C2CCC(N)CC2)c1Br
InChIInChI=1S/C12H18BrN3/c1-8-12(13)11(16(2)15-8)7-9-3-5-10(14)6-4-9/h7,10H,3-6,14H2,1-2H3/b9-7-
InChIKeyQSBUQMBEXSVZRQ-CLFYSBASSA-N
XLogP2.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine?
The IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine (CID 79880629) is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine.
What is the SMILES notation for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine?
The canonical SMILES for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine is Cc1nn(C)c(C=C2CCC(N)CC2)c1Br.
What is the InChIKey of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine?
The InChIKey is QSBUQMBEXSVZRQ-CLFYSBASSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-8-12(13)11(16(2)15-8)7-9-3-5-10(14)6-4-9/h7,10H,3-6,14H2,1-2H3/b9-7-.
What are the key properties of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine?
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine has a molecular weight of 284.20 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylidene]cyclohexan-1-amine is sourced from PubChem (CID 79880629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).