1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C20H22ClN6O3PS — CID 146611581

IUPAC1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1nn(PC)cc1Cl
InChIInChI=1S/C20H22ClN6O3PS/c1-30-17-10-13(8-9-23-17)15-7-6-12-4-3-5-14(12)18(15)24-20(28)26-32(22,29)19-16(21)11-27(25-19)31-2/h6-11,31H,3-5H2,1-2H3,(H3,22,24,26,28,29)
InChIKeyVJOIMLBJHZEPPM-UHFFFAOYSA-N
MW492.93 g/mol
LogP4.31
Rot. Bonds6

About 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 146611581) has the molecular formula C20H22ClN6O3PS and a molecular weight of 492.93 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID146611581
Molecular FormulaC20H22ClN6O3PS
Molecular Weight492.93 g/mol
Exact Mass492.09
IUPAC Name1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1nn(PC)cc1Cl
InChIInChI=1S/C20H22ClN6O3PS/c1-30-17-10-13(8-9-23-17)15-7-6-12-4-3-5-14(12)18(15)24-20(28)26-32(22,29)19-16(21)11-27(25-19)31-2/h6-11,31H,3-5H2,1-2H3,(H3,22,24,26,28,29)
InChIKeyVJOIMLBJHZEPPM-UHFFFAOYSA-N
XLogP4.31
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.31
H-Bond Donors ≤ 53
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 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 146611581) is 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is [H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1nn(PC)cc1Cl.
What is the InChIKey of 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is VJOIMLBJHZEPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN6O3PS/c1-30-17-10-13(8-9-23-17)15-7-6-12-4-3-5-14(12)18(15)24-20(28)26-32(22,29)19-16(21)11-27(25-19)31-2/h6-11,31H,3-5H2,1-2H3,(H3,22,24,26,28,29).
What are the key properties of 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 492.93 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 146611581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).