2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine

C20H29N3O2S — CID 154869262

IUPAC2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine
SMILESCCCCc1ccc(CCNCc2cnn(C3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C20H29N3O2S/c1-2-3-4-17-5-7-18(8-6-17)9-11-21-13-19-14-22-23(15-19)20-10-12-26(24,25)16-20/h5-8,14-15,20-21H,2-4,9-13,16H2,1H3
InChIKeyBYXOMMRCMZQHPR-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.92
Rot. Bonds9

About 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine

2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 154869262) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine
PubChem CID154869262
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine
SMILESCCCCc1ccc(CCNCc2cnn(C3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C20H29N3O2S/c1-2-3-4-17-5-7-18(8-6-17)9-11-21-13-19-14-22-23(15-19)20-10-12-26(24,25)16-20/h5-8,14-15,20-21H,2-4,9-13,16H2,1H3
InChIKeyBYXOMMRCMZQHPR-UHFFFAOYSA-N
XLogP2.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine (CID 154869262) is 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine is CCCCc1ccc(CCNCc2cnn(C3CCS(=O)(=O)C3)c2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is BYXOMMRCMZQHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-2-3-4-17-5-7-18(8-6-17)9-11-21-13-19-14-22-23(15-19)20-10-12-26(24,25)16-20/h5-8,14-15,20-21H,2-4,9-13,16H2,1H3.
What are the key properties of 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine?
2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 375.54 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 154869262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).