4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline

C15H18ClN3O2S — CID 75435587

IUPAC4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H18ClN3O2S/c1-11-6-13(16)2-3-15(11)17-7-12-8-18-19(9-12)14-4-5-22(20,21)10-14/h2-3,6,8-9,14,17H,4-5,7,10H2,1H3
InChIKeyUHQZPZXXXFRJEX-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.82
Rot. Bonds4

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

4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline (PubChem CID 75435587) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline
PubChem CID75435587
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H18ClN3O2S/c1-11-6-13(16)2-3-15(11)17-7-12-8-18-19(9-12)14-4-5-22(20,21)10-14/h2-3,6,8-9,14,17H,4-5,7,10H2,1H3
InChIKeyUHQZPZXXXFRJEX-UHFFFAOYSA-N
XLogP2.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline?
The IUPAC name of 4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline (CID 75435587) is 4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline is Cc1cc(Cl)ccc1NCc1cnn(C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline?
The InChIKey is UHQZPZXXXFRJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-11-6-13(16)2-3-15(11)17-7-12-8-18-19(9-12)14-4-5-22(20,21)10-14/h2-3,6,8-9,14,17H,4-5,7,10H2,1H3.
What are the key properties of 4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline?
4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline has a molecular weight of 339.85 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylaniline is sourced from PubChem (CID 75435587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).