methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

C19H18FN3O3S — CID 135414954

IUPACmethyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/Cc1cccs1
InChIInChI=1S/C19H18FN3O3S/c1-12(21-11-15-4-3-9-27-15)18-16(10-17(24)26-2)22-23(19(18)25)14-7-5-13(20)6-8-14/h3-9,22H,10-11H2,1-2H3/b21-12+
InChIKeyMOGZKHUWCOFELN-CIAFOILYSA-N
MW387.44 g/mol
LogP3.09
Rot. Bonds6

About methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135414954) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID135414954
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Namemethyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/Cc1cccs1
InChIInChI=1S/C19H18FN3O3S/c1-12(21-11-15-4-3-9-27-15)18-16(10-17(24)26-2)22-23(19(18)25)14-7-5-13(20)6-8-14/h3-9,22H,10-11H2,1-2H3/b21-12+
InChIKeyMOGZKHUWCOFELN-CIAFOILYSA-N
XLogP3.09
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 135414954) is methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/Cc1cccs1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is MOGZKHUWCOFELN-CIAFOILYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-12(21-11-15-4-3-9-27-15)18-16(10-17(24)26-2)22-23(19(18)25)14-7-5-13(20)6-8-14/h3-9,22H,10-11H2,1-2H3/b21-12+.
What are the key properties of methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 387.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135414954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).