3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline

C13H16ClN3S — CID 54863760

IUPAC3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline
SMILESCSCCCNc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C13H16ClN3S/c1-18-10-4-7-15-12-6-2-5-11(14)13(12)17-9-3-8-16-17/h2-3,5-6,8-9,15H,4,7,10H2,1H3
InChIKeyRPNDLUURDLSQDZ-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.69
Rot. Bonds6

About 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline

3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline (PubChem CID 54863760) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline.

Molecular Properties

Compound Name3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline
PubChem CID54863760
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline
SMILESCSCCCNc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C13H16ClN3S/c1-18-10-4-7-15-12-6-2-5-11(14)13(12)17-9-3-8-16-17/h2-3,5-6,8-9,15H,4,7,10H2,1H3
InChIKeyRPNDLUURDLSQDZ-UHFFFAOYSA-N
XLogP3.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.69
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 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline?
The IUPAC name of 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline (CID 54863760) is 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline.
What is the SMILES notation for 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline?
The canonical SMILES for 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline is CSCCCNc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline?
The InChIKey is RPNDLUURDLSQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-18-10-4-7-15-12-6-2-5-11(14)13(12)17-9-3-8-16-17/h2-3,5-6,8-9,15H,4,7,10H2,1H3.
What are the key properties of 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline?
3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline has a molecular weight of 281.81 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline is sourced from PubChem (CID 54863760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).