N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C24H19ClN4O2S — CID 72707855

IUPACN-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN4O2S/c1-31-20-13-7-16(8-14-20)22-21(15-29(28-22)19-5-3-2-4-6-19)23(30)27-24(32)26-18-11-9-17(25)10-12-18/h2-15H,1H3,(H2,26,27,30,32)
InChIKeyTZPDLRQVOKYCOS-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.33
Rot. Bonds5

About N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 72707855) has the molecular formula C24H19ClN4O2S and a molecular weight of 462.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID72707855
Molecular FormulaC24H19ClN4O2S
Molecular Weight462.96 g/mol
Exact Mass462.09
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN4O2S/c1-31-20-13-7-16(8-14-20)22-21(15-29(28-22)19-5-3-2-4-6-19)23(30)27-24(32)26-18-11-9-17(25)10-12-18/h2-15H,1H3,(H2,26,27,30,32)
InChIKeyTZPDLRQVOKYCOS-UHFFFAOYSA-N
XLogP5.33
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1217387
3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707852
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707853
5-[[1-(4-Chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432921
5-[[3-(4-Butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432944
5-[[1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432972
5-[[1-(4-Chlorophenyl)-3-(4-octoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145965699
5-[[1-(4-Chlorophenyl)-3-(4-octoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145967142
5-[[1-(4-Chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145972089
5-[[1-(4-Chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145974651
5-[[1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145975131
5-[[3-(4-Butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145975174

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 72707855) is N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is TZPDLRQVOKYCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2S/c1-31-20-13-7-16(8-14-20)22-21(15-29(28-22)19-5-3-2-4-6-19)23(30)27-24(32)26-18-11-9-17(25)10-12-18/h2-15H,1H3,(H2,26,27,30,32).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 462.96 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72707855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).