methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate

C19H16F2N2O3 — CID 66889213

IUPACmethyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nn(Cc2ccc(F)cc2F)c2cc(CO)ccc12
InChIInChI=1S/C19H16F2N2O3/c1-26-19(25)7-6-17-15-5-2-12(11-24)8-18(15)23(22-17)10-13-3-4-14(20)9-16(13)21/h2-9,24H,10-11H2,1H3
InChIKeyRDOFVTNEFJUKCU-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.04
Rot. Bonds5

About methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate

methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate (PubChem CID 66889213) has the molecular formula C19H16F2N2O3 and a molecular weight of 358.34 g/mol. Its IUPAC name is methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate
PubChem CID66889213
Molecular FormulaC19H16F2N2O3
Molecular Weight358.34 g/mol
Exact Mass358.11
IUPAC Namemethyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1nn(Cc2ccc(F)cc2F)c2cc(CO)ccc12
InChIInChI=1S/C19H16F2N2O3/c1-26-19(25)7-6-17-15-5-2-12(11-24)8-18(15)23(22-17)10-13-3-4-14(20)9-16(13)21/h2-9,24H,10-11H2,1H3
InChIKeyRDOFVTNEFJUKCU-UHFFFAOYSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
CID 66888907
3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 66888844
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
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788
methyl (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 58182915
methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888548
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
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 66888344
methyl 6-(difluoromethyl)-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
CID 66887230
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate (CID 66889213) is methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate is COC(=O)C=Cc1nn(Cc2ccc(F)cc2F)c2cc(CO)ccc12.
What is the InChIKey of methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate?
The InChIKey is RDOFVTNEFJUKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3/c1-26-19(25)7-6-17-15-5-2-12(11-24)8-18(15)23(22-17)10-13-3-4-14(20)9-16(13)21/h2-9,24H,10-11H2,1H3.
What are the key properties of methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate?
methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate has a molecular weight of 358.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazol-3-yl]prop-2-enoate is sourced from PubChem (CID 66889213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).