3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide

C24H20N6O3S — CID 2323145

IUPAC3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C24H20N6O3S/c1-33-19-9-7-16(8-10-19)21-20(15-30(29-21)18-5-3-2-4-6-18)23(32)26-24(34)28-27-22(31)17-11-13-25-14-12-17/h2-15H,1H3,(H,27,31)(H2,26,28,32,34)
InChIKeyOXZNJZJIVRAPKM-UHFFFAOYSA-N
MW472.53 g/mol
LogP2.89
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide

3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide (PubChem CID 2323145) has the molecular formula C24H20N6O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide
PubChem CID2323145
Molecular FormulaC24H20N6O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC Name3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C24H20N6O3S/c1-33-19-9-7-16(8-10-19)21-20(15-30(29-21)18-5-3-2-4-6-18)23(32)26-24(34)28-27-22(31)17-11-13-25-14-12-17/h2-15H,1H3,(H,27,31)(H2,26,28,32,34)
InChIKeyOXZNJZJIVRAPKM-UHFFFAOYSA-N
XLogP2.89
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide (CID 2323145) is 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NNC(=O)c2ccncc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide?
The InChIKey is OXZNJZJIVRAPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S/c1-33-19-9-7-16(8-10-19)21-20(15-30(29-21)18-5-3-2-4-6-18)23(32)26-24(34)28-27-22(31)17-11-13-25-14-12-17/h2-15H,1H3,(H,27,31)(H2,26,28,32,34).
What are the key properties of 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide?
3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide has a molecular weight of 472.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenyl-N-[(pyridine-4-carbonylamino)carbamothioyl]pyrazole-4-carboxamide is sourced from PubChem (CID 2323145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).