5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile

C16H19BrN4 — CID 100763466

IUPAC5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
SMILESCCCCCn1nc(Cc2ccc(Br)cc2)c(C#N)c1N
InChIInChI=1S/C16H19BrN4/c1-2-3-4-9-21-16(19)14(11-18)15(20-21)10-12-5-7-13(17)8-6-12/h5-8H,2-4,9-10,19H2,1H3
InChIKeyCUFDZUBYRBEWQT-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.88
Rot. Bonds6

About 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile

5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile (PubChem CID 100763466) has the molecular formula C16H19BrN4 and a molecular weight of 347.26 g/mol. Its IUPAC name is 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
PubChem CID100763466
Molecular FormulaC16H19BrN4
Molecular Weight347.26 g/mol
Exact Mass346.08
IUPAC Name5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
SMILESCCCCCn1nc(Cc2ccc(Br)cc2)c(C#N)c1N
InChIInChI=1S/C16H19BrN4/c1-2-3-4-9-21-16(19)14(11-18)15(20-21)10-12-5-7-13(17)8-6-12/h5-8H,2-4,9-10,19H2,1H3
InChIKeyCUFDZUBYRBEWQT-UHFFFAOYSA-N
XLogP3.88
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile (CID 100763466) is 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile is CCCCCn1nc(Cc2ccc(Br)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile?
The InChIKey is CUFDZUBYRBEWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4/c1-2-3-4-9-21-16(19)14(11-18)15(20-21)10-12-5-7-13(17)8-6-12/h5-8H,2-4,9-10,19H2,1H3.
What are the key properties of 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile?
5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile has a molecular weight of 347.26 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile is sourced from PubChem (CID 100763466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).