2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C22H16ClN3OS — CID 90676766

IUPAC2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc3ccccc3c2)=N1
InChIInChI=1S/C22H16ClN3OS/c23-18-9-7-15(8-10-18)19-12-20(26(25-19)22-24-21(27)13-28-22)17-6-5-14-3-1-2-4-16(14)11-17/h1-11,20H,12-13H2
InChIKeyUIQDOXQEBKINNM-UHFFFAOYSA-N
MW405.91 g/mol
LogP5.27
Rot. Bonds2

About 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 90676766) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID90676766
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc3ccccc3c2)=N1
InChIInChI=1S/C22H16ClN3OS/c23-18-9-7-15(8-10-18)19-12-20(26(25-19)22-24-21(27)13-28-22)17-6-5-14-3-1-2-4-16(14)11-17/h1-11,20H,12-13H2
InChIKeyUIQDOXQEBKINNM-UHFFFAOYSA-N
XLogP5.27
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 90676766) is 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc3ccccc3c2)=N1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is UIQDOXQEBKINNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c23-18-9-7-15(8-10-18)19-12-20(26(25-19)22-24-21(27)13-28-22)17-6-5-14-3-1-2-4-16(14)11-17/h1-11,20H,12-13H2.
What are the key properties of 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 405.91 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 90676766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).