methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H19FN4O2S — CID 2912545

IUPACmethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O2S/c1-13-18(21(28)29-2)20(25-22(30)24-13)17-12-27(16-6-4-3-5-7-16)26-19(17)14-8-10-15(23)11-9-14/h3-12,20H,1-2H3,(H2,24,25,30)
InChIKeyABRFANTVSMDMKJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.64
Rot. Bonds4

About methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2912545) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2912545
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Namemethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O2S/c1-13-18(21(28)29-2)20(25-22(30)24-13)17-12-27(16-6-4-3-5-7-16)26-19(17)14-8-10-15(23)11-9-14/h3-12,20H,1-2H3,(H2,24,25,30)
InChIKeyABRFANTVSMDMKJ-UHFFFAOYSA-N
XLogP3.64
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2912545) is methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ABRFANTVSMDMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-13-18(21(28)29-2)20(25-22(30)24-13)17-12-27(16-6-4-3-5-7-16)26-19(17)14-8-10-15(23)11-9-14/h3-12,20H,1-2H3,(H2,24,25,30).
What are the key properties of methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2912545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).