4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole

C18H16ClF4N5S — CID 143266014

IUPAC4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
SMILESCC1CN(c2ncsc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)[nH]n1
InChIInChI=1S/C18H16ClF4N5S/c1-10-8-27(17-16(18(21,22)23)29-9-24-17)4-5-28(10)15-7-14(25-26-15)11-2-3-13(20)12(19)6-11/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,25,26)
InChIKeyBAHDGQUDHICEQK-UHFFFAOYSA-N
MW445.87 g/mol
LogP5.06
Rot. Bonds3

About 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole

4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole (PubChem CID 143266014) has the molecular formula C18H16ClF4N5S and a molecular weight of 445.87 g/mol. Its IUPAC name is 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
PubChem CID143266014
Molecular FormulaC18H16ClF4N5S
Molecular Weight445.87 g/mol
Exact Mass445.08
IUPAC Name4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
SMILESCC1CN(c2ncsc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)[nH]n1
InChIInChI=1S/C18H16ClF4N5S/c1-10-8-27(17-16(18(21,22)23)29-9-24-17)4-5-28(10)15-7-14(25-26-15)11-2-3-13(20)12(19)6-11/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,25,26)
InChIKeyBAHDGQUDHICEQK-UHFFFAOYSA-N
XLogP5.06
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole (CID 143266014) is 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole is CC1CN(c2ncsc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)[nH]n1.
What is the InChIKey of 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
The InChIKey is BAHDGQUDHICEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N5S/c1-10-8-27(17-16(18(21,22)23)29-9-24-17)4-5-28(10)15-7-14(25-26-15)11-2-3-13(20)12(19)6-11/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,25,26).
What are the key properties of 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole?
4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole has a molecular weight of 445.87 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-3-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 143266014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).