2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one

C23H17Cl2N5OS — CID 2764927

IUPAC2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one
SMILESCc1cc(-c2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4Cl)cs3)c2=O)n(-c2ccccc2)n1
InChIInChI=1S/C23H17Cl2N5OS/c1-13-10-20(29(27-13)16-6-4-3-5-7-16)21-14(2)28-30(22(21)31)23-26-19(12-32-23)17-9-8-15(24)11-18(17)25/h3-12,28H,1-2H3
InChIKeyKDEMHAJGTJFVHF-UHFFFAOYSA-N
MW482.40 g/mol
LogP6.07
Rot. Bonds4

About 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one

2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one (PubChem CID 2764927) has the molecular formula C23H17Cl2N5OS and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one
PubChem CID2764927
Molecular FormulaC23H17Cl2N5OS
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one
SMILESCc1cc(-c2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4Cl)cs3)c2=O)n(-c2ccccc2)n1
InChIInChI=1S/C23H17Cl2N5OS/c1-13-10-20(29(27-13)16-6-4-3-5-7-16)21-14(2)28-30(22(21)31)23-26-19(12-32-23)17-9-8-15(24)11-18(17)25/h3-12,28H,1-2H3
InChIKeyKDEMHAJGTJFVHF-UHFFFAOYSA-N
XLogP6.07
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one (CID 2764927) is 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one is Cc1cc(-c2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4Cl)cs3)c2=O)n(-c2ccccc2)n1.
What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one?
The InChIKey is KDEMHAJGTJFVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5OS/c1-13-10-20(29(27-13)16-6-4-3-5-7-16)21-14(2)28-30(22(21)31)23-26-19(12-32-23)17-9-8-15(24)11-18(17)25/h3-12,28H,1-2H3.
What are the key properties of 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one?
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one has a molecular weight of 482.40 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 2764927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).