(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

C22H21ClFN3O4S2 — CID 2518614

IUPAC(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(/C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C22H21ClFN3O4S2/c1-14-17(21(23)27(25-14)16-7-5-15(24)6-8-16)13-18(22(28)29)19-9-10-20(32-19)33(30,31)26-11-3-2-4-12-26/h5-10,13H,2-4,11-12H2,1H3,(H,28,29)/b18-13+
InChIKeyFTKJUJXTJAFSPS-QGOAFFKASA-N
MW510.01 g/mol
LogP4.83
Rot. Bonds6

About (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid

(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (PubChem CID 2518614) has the molecular formula C22H21ClFN3O4S2 and a molecular weight of 510.01 g/mol. Its IUPAC name is (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
PubChem CID2518614
Molecular FormulaC22H21ClFN3O4S2
Molecular Weight510.01 g/mol
Exact Mass509.06
IUPAC Name(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(/C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C22H21ClFN3O4S2/c1-14-17(21(23)27(25-14)16-7-5-15(24)6-8-16)13-18(22(28)29)19-9-10-20(32-19)33(30,31)26-11-3-2-4-12-26/h5-10,13H,2-4,11-12H2,1H3,(H,28,29)/b18-13+
InChIKeyFTKJUJXTJAFSPS-QGOAFFKASA-N
XLogP4.83
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid (CID 2518614) is (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(/C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is FTKJUJXTJAFSPS-QGOAFFKASA-N. The full InChI is InChI=1S/C22H21ClFN3O4S2/c1-14-17(21(23)27(25-14)16-7-5-15(24)6-8-16)13-18(22(28)29)19-9-10-20(32-19)33(30,31)26-11-3-2-4-12-26/h5-10,13H,2-4,11-12H2,1H3,(H,28,29)/b18-13+.
What are the key properties of (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid?
(Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 510.01 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 2518614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).