2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride

C22H27ClFN5O2S — CID 146052301

IUPAC2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
SMILESCc1nc(-n2[nH]c(C)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)sc1C.Cl
InChIInChI=1S/C22H26FN5O2S.ClH/c1-14-16(3)31-22(24-14)28-21(30)19(15(2)25-28)8-9-20(29)27-12-10-26(11-13-27)18-6-4-17(23)5-7-18;/h4-7,25H,8-13H2,1-3H3;1H
InChIKeyRMZYFMNSZQBPFX-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.39
Rot. Bonds5

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride

2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride (PubChem CID 146052301) has the molecular formula C22H27ClFN5O2S and a molecular weight of 480.01 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
PubChem CID146052301
Molecular FormulaC22H27ClFN5O2S
Molecular Weight480.01 g/mol
Exact Mass479.16
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
SMILESCc1nc(-n2[nH]c(C)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)sc1C.Cl
InChIInChI=1S/C22H26FN5O2S.ClH/c1-14-16(3)31-22(24-14)28-21(30)19(15(2)25-28)8-9-20(29)27-12-10-26(11-13-27)18-6-4-17(23)5-7-18;/h4-7,25H,8-13H2,1-3H3;1H
InChIKeyRMZYFMNSZQBPFX-UHFFFAOYSA-N
XLogP3.39
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride with MolForge

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Related Compounds

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methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride (CID 146052301) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride is Cc1nc(-n2[nH]c(C)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)sc1C.Cl.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride?
The InChIKey is RMZYFMNSZQBPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S.ClH/c1-14-16(3)31-22(24-14)28-21(30)19(15(2)25-28)8-9-20(29)27-12-10-26(11-13-27)18-6-4-17(23)5-7-18;/h4-7,25H,8-13H2,1-3H3;1H.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride?
2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride has a molecular weight of 480.01 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride is sourced from PubChem (CID 146052301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).