[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate

C25H22Cl2FN3O3S — CID 69155372

IUPAC[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate
SMILESO=C(N[C@@H]1CCC[C@H]1O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C25H22Cl2FN3O3S/c26-16-6-9-21(19(27)11-16)31-23-15(10-14-4-7-17(28)8-5-14)12-35-13-18(23)24(30-31)34-25(33)29-20-2-1-3-22(20)32/h4-11,20,22,32H,1-3,12-13H2,(H,29,33)/b15-10+/t20-,22-/m1/s1
InChIKeyKBVACGJLRWRYPP-SYKJDFLGSA-N
MW534.44 g/mol
LogP6.11
Rot. Bonds4

About [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate

[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate (PubChem CID 69155372) has the molecular formula C25H22Cl2FN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate.

Molecular Properties

Compound Name[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate
PubChem CID69155372
Molecular FormulaC25H22Cl2FN3O3S
Molecular Weight534.44 g/mol
Exact Mass533.07
IUPAC Name[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate
SMILESO=C(N[C@@H]1CCC[C@H]1O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C25H22Cl2FN3O3S/c26-16-6-9-21(19(27)11-16)31-23-15(10-14-4-7-17(28)8-5-14)12-35-13-18(23)24(30-31)34-25(33)29-20-2-1-3-22(20)32/h4-11,20,22,32H,1-3,12-13H2,(H,29,33)/b15-10+/t20-,22-/m1/s1
InChIKeyKBVACGJLRWRYPP-SYKJDFLGSA-N
XLogP6.11
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate?
The IUPAC name of [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate (CID 69155372) is [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate.
What is the SMILES notation for [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate?
The canonical SMILES for [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate is O=C(N[C@@H]1CCC[C@H]1O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1.
What is the InChIKey of [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate?
The InChIKey is KBVACGJLRWRYPP-SYKJDFLGSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O3S/c26-16-6-9-21(19(27)11-16)31-23-15(10-14-4-7-17(28)8-5-14)12-35-13-18(23)24(30-31)34-25(33)29-20-2-1-3-22(20)32/h4-11,20,22,32H,1-3,12-13H2,(H,29,33)/b15-10+/t20-,22-/m1/s1.
What are the key properties of [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate?
[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate has a molecular weight of 534.44 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazol-3-yl] N-[(1R,2R)-2-hydroxycyclopentyl]carbamate is sourced from PubChem (CID 69155372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).