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

C18H17Cl2FN2O2 — CID 151038320

IUPACmethyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate
SMILESCOC(=O)C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C18H17Cl2FN2O2/c1-25-17(24)8-16(21)14-4-2-3-11-9-22-23(18(11)14)10-12-5-6-13(19)7-15(12)20/h5-7,9H,2-4,8,10H2,1H3/b16-14-
InChIKeyMBNUETMSAVIOBW-PEZBUJJGSA-N
MW383.25 g/mol
LogP4.82
Rot. Bonds4

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

methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate (PubChem CID 151038320) has the molecular formula C18H17Cl2FN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate.

Molecular Properties

Compound Namemethyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate
PubChem CID151038320
Molecular FormulaC18H17Cl2FN2O2
Molecular Weight383.25 g/mol
Exact Mass382.07
IUPAC Namemethyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate
SMILESCOC(=O)C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C18H17Cl2FN2O2/c1-25-17(24)8-16(21)14-4-2-3-11-9-22-23(18(11)14)10-12-5-6-13(19)7-15(12)20/h5-7,9H,2-4,8,10H2,1H3/b16-14-
InChIKeyMBNUETMSAVIOBW-PEZBUJJGSA-N
XLogP4.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate?
The IUPAC name of methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate (CID 151038320) is methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate.
What is the SMILES notation for methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate?
The canonical SMILES for methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate is COC(=O)C/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate?
The InChIKey is MBNUETMSAVIOBW-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O2/c1-25-17(24)8-16(21)14-4-2-3-11-9-22-23(18(11)14)10-12-5-6-13(19)7-15(12)20/h5-7,9H,2-4,8,10H2,1H3/b16-14-.
What are the key properties of methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate?
methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate has a molecular weight of 383.25 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-3-fluoropropanoate is sourced from PubChem (CID 151038320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).