methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate

C19H15ClF2N2O2 — CID 66888907

IUPACmethyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nn(Cc2ccc(Cl)cc2F)c2cc(CF)ccc12
InChIInChI=1S/C19H15ClF2N2O2/c1-26-19(25)7-6-17-15-5-2-12(10-21)8-18(15)24(23-17)11-13-3-4-14(20)9-16(13)22/h2-9H,10-11H2,1H3
InChIKeyIBTNJZDIBLMEAX-UHFFFAOYSA-N
MW376.79 g/mol
LogP4.53
Rot. Bonds5

About methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate

methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate (PubChem CID 66888907) has the molecular formula C19H15ClF2N2O2 and a molecular weight of 376.79 g/mol. Its IUPAC name is methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
PubChem CID66888907
Molecular FormulaC19H15ClF2N2O2
Molecular Weight376.79 g/mol
Exact Mass376.08
IUPAC Namemethyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nn(Cc2ccc(Cl)cc2F)c2cc(CF)ccc12
InChIInChI=1S/C19H15ClF2N2O2/c1-26-19(25)7-6-17-15-5-2-12(10-21)8-18(15)24(23-17)11-13-3-4-14(20)9-16(13)22/h2-9H,10-11H2,1H3
InChIKeyIBTNJZDIBLMEAX-UHFFFAOYSA-N
XLogP4.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate
CID 66889213
methyl (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 58182915
3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 66888844
methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
CID 11661519
methyl 3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoate
CID 76717745
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxy-3-oxoprop-1-enyl)indazole-6-carboxylic acid
CID 68912255
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]indazole-6-carboxylic acid
CID 68912253
methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888548
3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide
CID 66900737
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
CID 11682309
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 66888344
(E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol
CID 69401996

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate (CID 66888907) is methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate is COC(=O)C=Cc1nn(Cc2ccc(Cl)cc2F)c2cc(CF)ccc12.
What is the InChIKey of methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate?
The InChIKey is IBTNJZDIBLMEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O2/c1-26-19(25)7-6-17-15-5-2-12(10-21)8-18(15)24(23-17)11-13-3-4-14(20)9-16(13)22/h2-9H,10-11H2,1H3.
What are the key properties of methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate?
methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate has a molecular weight of 376.79 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate is sourced from PubChem (CID 66888907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).