(4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid

C18H17Cl2FN2O2 — CID 146291592

IUPAC(4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid
SMILESO=C(O)CC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C18H17Cl2FN2O2/c19-13-5-4-12(15(20)8-13)10-23-18-11(9-22-23)2-1-3-14(18)16(21)6-7-17(24)25/h4-5,8-9H,1-3,6-7,10H2,(H,24,25)/b16-14-
InChIKeyRRKPRSALVYIAKC-PEZBUJJGSA-N
MW383.25 g/mol
LogP5.12
Rot. Bonds5

About (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid

(4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid (PubChem CID 146291592) has the molecular formula C18H17Cl2FN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid.

Molecular Properties

Compound Name(4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid
PubChem CID146291592
Molecular FormulaC18H17Cl2FN2O2
Molecular Weight383.25 g/mol
Exact Mass382.07
IUPAC Name(4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid
SMILESO=C(O)CC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C18H17Cl2FN2O2/c19-13-5-4-12(15(20)8-13)10-23-18-11(9-22-23)2-1-3-14(18)16(21)6-7-17(24)25/h4-5,8-9H,1-3,6-7,10H2,(H,24,25)/b16-14-
InChIKeyRRKPRSALVYIAKC-PEZBUJJGSA-N
XLogP5.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.25
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid?
The IUPAC name of (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid (CID 146291592) is (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid.
What is the SMILES notation for (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid?
The canonical SMILES for (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid is O=C(O)CC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid?
The InChIKey is RRKPRSALVYIAKC-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O2/c19-13-5-4-12(15(20)8-13)10-23-18-11(9-22-23)2-1-3-14(18)16(21)6-7-17(24)25/h4-5,8-9H,1-3,6-7,10H2,(H,24,25)/b16-14-.
What are the key properties of (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid?
(4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid has a molecular weight of 383.25 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-4-fluorobutanoic acid is sourced from PubChem (CID 146291592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).