1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine

C20H20FN5S — CID 45232966

IUPAC1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
SMILESCc1c(C(C)NCc2cccn2-c2nccs2)cnn1-c1cccc(F)c1
InChIInChI=1S/C20H20FN5S/c1-14(23-12-18-7-4-9-25(18)20-22-8-10-27-20)19-13-24-26(15(19)2)17-6-3-5-16(21)11-17/h3-11,13-14,23H,12H2,1-2H3
InChIKeyFTVMXIBXUQOVAF-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.42
Rot. Bonds6

About 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine

1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine (PubChem CID 45232966) has the molecular formula C20H20FN5S and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
PubChem CID45232966
Molecular FormulaC20H20FN5S
Molecular Weight381.48 g/mol
Exact Mass381.14
IUPAC Name1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
SMILESCc1c(C(C)NCc2cccn2-c2nccs2)cnn1-c1cccc(F)c1
InChIInChI=1S/C20H20FN5S/c1-14(23-12-18-7-4-9-25(18)20-22-8-10-27-20)19-13-24-26(15(19)2)17-6-3-5-16(21)11-17/h3-11,13-14,23H,12H2,1-2H3
InChIKeyFTVMXIBXUQOVAF-UHFFFAOYSA-N
XLogP4.42
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine (CID 45232966) is 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine is Cc1c(C(C)NCc2cccn2-c2nccs2)cnn1-c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The InChIKey is FTVMXIBXUQOVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5S/c1-14(23-12-18-7-4-9-25(18)20-22-8-10-27-20)19-13-24-26(15(19)2)17-6-3-5-16(21)11-17/h3-11,13-14,23H,12H2,1-2H3.
What are the key properties of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine has a molecular weight of 381.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 45232966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).