(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid

C17H15Cl2FN2O2 — CID 146291588

IUPAC(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid
SMILESO=C(O)C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C17H15Cl2FN2O2/c18-12-5-4-11(14(19)6-12)9-22-17-10(8-21-22)2-1-3-13(17)15(20)7-16(23)24/h4-6,8H,1-3,7,9H2,(H,23,24)/b15-13-
InChIKeyDOHOHGDXXXOZPT-SQFISAMPSA-N
MW369.22 g/mol
LogP4.73
Rot. Bonds4

About (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid

(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid (PubChem CID 146291588) has the molecular formula C17H15Cl2FN2O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid.

Molecular Properties

Compound Name(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid
PubChem CID146291588
Molecular FormulaC17H15Cl2FN2O2
Molecular Weight369.22 g/mol
Exact Mass368.05
IUPAC Name(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid
SMILESO=C(O)C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C17H15Cl2FN2O2/c18-12-5-4-11(14(19)6-12)9-22-17-10(8-21-22)2-1-3-13(17)15(20)7-16(23)24/h4-6,8H,1-3,7,9H2,(H,23,24)/b15-13-
InChIKeyDOHOHGDXXXOZPT-SQFISAMPSA-N
XLogP4.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid?
The IUPAC name of (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid (CID 146291588) is (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid.
What is the SMILES notation for (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid?
The canonical SMILES for (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid is O=C(O)C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid?
The InChIKey is DOHOHGDXXXOZPT-SQFISAMPSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O2/c18-12-5-4-11(14(19)6-12)9-22-17-10(8-21-22)2-1-3-13(17)15(20)7-16(23)24/h4-6,8H,1-3,7,9H2,(H,23,24)/b15-13-.
What are the key properties of (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid?
(3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid has a molecular weight of 369.22 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoic acid is sourced from PubChem (CID 146291588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).