(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide

C30H24Cl2FN3O2S — CID 71043669

IUPAC(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
SMILESCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C30H24Cl2FN3O2S/c1-38-26-13-18-4-2-3-5-22(18)27(26)34-30(37)28-23-16-39-15-19(12-17-6-9-21(33)10-7-17)29(23)36(35-28)25-11-8-20(31)14-24(25)32/h2-12,14,26-27H,13,15-16H2,1H3,(H,34,37)/b19-12+/t26-,27+/m1/s1
InChIKeyKMHFVQSALQTDIM-CTRBMLPNSA-N
MW580.51 g/mol
LogP7.15
Rot. Bonds5

About (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide

(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide (PubChem CID 71043669) has the molecular formula C30H24Cl2FN3O2S and a molecular weight of 580.51 g/mol. Its IUPAC name is (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
PubChem CID71043669
Molecular FormulaC30H24Cl2FN3O2S
Molecular Weight580.51 g/mol
Exact Mass579.10
IUPAC Name(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
SMILESCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C30H24Cl2FN3O2S/c1-38-26-13-18-4-2-3-5-22(18)27(26)34-30(37)28-23-16-39-15-19(12-17-6-9-21(33)10-7-17)29(23)36(35-28)25-11-8-20(31)14-24(25)32/h2-12,14,26-27H,13,15-16H2,1H3,(H,34,37)/b19-12+/t26-,27+/m1/s1
InChIKeyKMHFVQSALQTDIM-CTRBMLPNSA-N
XLogP7.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90982782
[(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
lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carboxylate;oxolane;hydroxide
CID 160673099
[4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 66840374
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-formyl-N-[(1R)-1-phenylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 91338731
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11692548
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 66881999
methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 66882799
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 134136907
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 58629493

Frequently Asked Questions

What is the IUPAC name of (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide (CID 71043669) is (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide is CO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CSC/C2=C\c1ccc(F)cc1.
What is the InChIKey of (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?
The InChIKey is KMHFVQSALQTDIM-CTRBMLPNSA-N. The full InChI is InChI=1S/C30H24Cl2FN3O2S/c1-38-26-13-18-4-2-3-5-22(18)27(26)34-30(37)28-23-16-39-15-19(12-17-6-9-21(33)10-7-17)29(23)36(35-28)25-11-8-20(31)14-24(25)32/h2-12,14,26-27H,13,15-16H2,1H3,(H,34,37)/b19-12+/t26-,27+/m1/s1.
What are the key properties of (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?
(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide has a molecular weight of 580.51 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 71043669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).