4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide

C16H18ClN4O3PS — CID 2310706

IUPAC4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide
SMILESCOP(=S)(OC)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN4O3PS/c1-11-14(25(26,23-2)24-3)15(21(20-11)10-4-9-18)19-16(22)12-5-7-13(17)8-6-12/h5-8H,4,10H2,1-3H3,(H,19,22)
InChIKeyRSAFBQMFFYZPPN-UHFFFAOYSA-N
MW412.84 g/mol
LogP3.24
Rot. Bonds7

About 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide

4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide (PubChem CID 2310706) has the molecular formula C16H18ClN4O3PS and a molecular weight of 412.84 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide
PubChem CID2310706
Molecular FormulaC16H18ClN4O3PS
Molecular Weight412.84 g/mol
Exact Mass412.05
IUPAC Name4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide
SMILESCOP(=S)(OC)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN4O3PS/c1-11-14(25(26,23-2)24-3)15(21(20-11)10-4-9-18)19-16(22)12-5-7-13(17)8-6-12/h5-8H,4,10H2,1-3H3,(H,19,22)
InChIKeyRSAFBQMFFYZPPN-UHFFFAOYSA-N
XLogP3.24
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide (CID 2310706) is 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide is COP(=S)(OC)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide?
The InChIKey is RSAFBQMFFYZPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN4O3PS/c1-11-14(25(26,23-2)24-3)15(21(20-11)10-4-9-18)19-16(22)12-5-7-13(17)8-6-12/h5-8H,4,10H2,1-3H3,(H,19,22).
What are the key properties of 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide?
4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide has a molecular weight of 412.84 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 2310706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).