ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride

C21H21Cl2F2N3O2 — CID 68910067

IUPACethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cc(C)n(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)n1
InChIInChI=1S/C21H20ClF2N3O2.ClH/c1-3-28-21(25)19-8-13(2)27(26-19)11-15-9-16(22)5-7-20(15)29-12-14-4-6-17(23)10-18(14)24;/h4-10,25H,3,11-12H2,1-2H3;1H/b25-21-;
InChIKeyISNXXOVJJYGMLF-NBFRYIKDSA-N
MW456.32 g/mol
LogP5.53
Rot. Bonds7

About ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride

ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride (PubChem CID 68910067) has the molecular formula C21H21Cl2F2N3O2 and a molecular weight of 456.32 g/mol. Its IUPAC name is ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride
PubChem CID68910067
Molecular FormulaC21H21Cl2F2N3O2
Molecular Weight456.32 g/mol
Exact Mass455.10
IUPAC Nameethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cc(C)n(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)n1
InChIInChI=1S/C21H20ClF2N3O2.ClH/c1-3-28-21(25)19-8-13(2)27(26-19)11-15-9-16(22)5-7-20(15)29-12-14-4-6-17(23)10-18(14)24;/h4-10,25H,3,11-12H2,1-2H3;1H/b25-21-;
InChIKeyISNXXOVJJYGMLF-NBFRYIKDSA-N
XLogP5.53
TPSA60.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride with MolForge

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Related Compounds

1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(ethoxymethyl)-5-methylpyrazole
CID 143038980
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate
CID 58832815
[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride
CID 68908566
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68910330
1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 62196739
ethyl 2-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786330
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid
CID 69142809

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride?
The IUPAC name of ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride (CID 68910067) is ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride.
What is the SMILES notation for ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride?
The canonical SMILES for ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1cc(C)n(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)n1.
What is the InChIKey of ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride?
The InChIKey is ISNXXOVJJYGMLF-NBFRYIKDSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2.ClH/c1-3-28-21(25)19-8-13(2)27(26-19)11-15-9-16(22)5-7-20(15)29-12-14-4-6-17(23)10-18(14)24;/h4-10,25H,3,11-12H2,1-2H3;1H/b25-21-;.
What are the key properties of ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride?
ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride has a molecular weight of 456.32 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride is sourced from PubChem (CID 68910067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).