4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

C22H15ClN6OS2 — CID 168995155

IUPAC4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCc1nc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)sc1Cl
InChIInChI=1S/C22H15ClN6OS2/c1-13-19(23)32-21(24-13)27-26-18-17(15-10-6-3-7-11-15)28-29(20(18)30)22-25-16(12-31-22)14-8-4-2-5-9-14/h2-12,28H,1H3/b27-26+
InChIKeyDVRSYOPTTCKNCH-CYYJNZCTSA-N
MW478.99 g/mol
LogP6.79
Rot. Bonds5

About 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 168995155) has the molecular formula C22H15ClN6OS2 and a molecular weight of 478.99 g/mol. Its IUPAC name is 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
PubChem CID168995155
Molecular FormulaC22H15ClN6OS2
Molecular Weight478.99 g/mol
Exact Mass478.04
IUPAC Name4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCc1nc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)sc1Cl
InChIInChI=1S/C22H15ClN6OS2/c1-13-19(23)32-21(24-13)27-26-18-17(15-10-6-3-7-11-15)28-29(20(18)30)22-25-16(12-31-22)14-8-4-2-5-9-14/h2-12,28H,1H3/b27-26+
InChIKeyDVRSYOPTTCKNCH-CYYJNZCTSA-N
XLogP6.79
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.99
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 168995155) is 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is Cc1nc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)sc1Cl.
What is the InChIKey of 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The InChIKey is DVRSYOPTTCKNCH-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H15ClN6OS2/c1-13-19(23)32-21(24-13)27-26-18-17(15-10-6-3-7-11-15)28-29(20(18)30)22-25-16(12-31-22)14-8-4-2-5-9-14/h2-12,28H,1H3/b27-26+.
What are the key properties of 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one?
4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 478.99 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-methyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 168995155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).