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

C24H19ClN4OS — CID 72707726

IUPACN-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN4OS/c1-16-7-9-17(10-8-16)22-21(15-29(28-22)20-5-3-2-4-6-20)23(30)27-24(31)26-19-13-11-18(25)12-14-19/h2-15H,1H3,(H2,26,27,30,31)
InChIKeyHENSNQXDVSMDLC-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.63
Rot. Bonds4

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

N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 72707726) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID72707726
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN4OS/c1-16-7-9-17(10-8-16)22-21(15-29(28-22)20-5-3-2-4-6-20)23(30)27-24(31)26-19-13-11-18(25)12-14-19/h2-15H,1H3,(H2,26,27,30,31)
InChIKeyHENSNQXDVSMDLC-UHFFFAOYSA-N
XLogP5.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide (CID 72707726) is N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is HENSNQXDVSMDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c1-16-7-9-17(10-8-16)22-21(15-29(28-22)20-5-3-2-4-6-20)23(30)27-24(31)26-19-13-11-18(25)12-14-19/h2-15H,1H3,(H2,26,27,30,31).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72707726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).